REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 1r7y_1_A DATA FIRST_RESID 63 DATA SEQUENCE MVSLPRMVYP QPKVLTPCRK DVLVVTPWLA PIVWEGTFNI DILNEQFRLQ DATA SEQUENCE NTTIGLTVFA IKKYVAFLKL FLETAEKHFM VGHRVHYYVF TDQPAAVPRV DATA SEQUENCE TLGTGRQLSV LEVXXXXXXX XXXXXXXXXX XXFCERRFLS EVDYLVCVDV DATA SEQUENCE DMEFRDHVGV EILTPLFGTL HPGFYGSSRE AFTYERRPQS QAYIPKDEGD DATA SEQUENCE FYYLGGFFGG SVQEVQRLTR ACHQAMMVDQ ANGIEAVWHD ESHLNKYLLR DATA SEQUENCE HKPTKVLSPE YLWDQQLLGW PAVLRKLRFT AVP VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 63 M HA 0.000 nan 4.480 nan 0.000 0.227 63 M C 0.000 176.294 176.300 -0.010 0.000 1.140 63 M CA 0.000 55.289 55.300 -0.017 0.000 0.988 63 M CB 0.000 32.591 32.600 -0.015 0.000 1.302 64 V N 2.015 121.924 119.914 -0.008 0.000 2.775 64 V HA 0.421 4.541 4.120 0.000 0.000 0.299 64 V C 0.566 176.660 176.094 0.000 0.000 1.062 64 V CA -0.057 62.243 62.300 -0.001 0.000 1.063 64 V CB 1.057 32.882 31.823 0.003 0.000 0.994 64 V HN 0.545 nan 8.190 nan 0.000 0.483 65 S N 3.986 119.690 115.700 0.006 0.000 2.560 65 S HA 0.283 4.753 4.470 0.000 0.000 0.284 65 S C -0.289 174.321 174.600 0.016 0.000 1.327 65 S CA -0.511 57.696 58.200 0.011 0.000 1.055 65 S CB -0.055 63.153 63.200 0.013 0.000 0.868 65 S HN 0.466 nan 8.310 nan 0.000 0.506 66 L N 5.718 126.955 121.223 0.023 0.000 2.436 66 L HA 0.437 4.777 4.340 0.000 0.000 0.265 66 L C -1.359 175.534 176.870 0.038 0.000 1.168 66 L CA -1.687 53.173 54.840 0.034 0.000 0.815 66 L CB 0.367 42.454 42.059 0.047 0.000 1.109 66 L HN 0.639 nan 8.230 nan 0.000 0.462 67 P HA 0.155 nan 4.420 nan 0.000 0.279 67 P C -1.019 176.309 177.300 0.048 0.000 1.276 67 P CA -0.894 62.229 63.100 0.037 0.000 0.801 67 P CB 0.653 32.373 31.700 0.034 0.000 1.127 68 R N 0.869 121.389 120.500 0.033 0.000 2.585 68 R HA 0.250 4.590 4.340 0.000 0.000 0.275 68 R C -0.510 175.816 176.300 0.044 0.000 1.018 68 R CA 0.496 56.612 56.100 0.026 0.000 1.072 68 R CB -0.139 30.166 30.300 0.007 0.000 0.953 68 R HN 0.456 nan 8.270 nan 0.000 0.419 69 M N 4.115 123.745 119.600 0.050 0.000 2.433 69 M HA 0.294 4.774 4.480 0.000 0.000 0.290 69 M C -1.363 174.909 176.300 -0.047 0.000 1.173 69 M CA -1.065 54.295 55.300 0.099 0.000 0.905 69 M CB 2.707 35.481 32.600 0.290 0.000 1.692 69 M HN 0.271 nan 8.290 nan 0.000 0.462 70 V N 3.742 123.644 119.914 -0.021 0.000 2.357 70 V HA 0.631 4.751 4.120 0.000 0.000 0.284 70 V C -1.266 174.806 176.094 -0.037 0.000 1.018 70 V CA -0.473 61.742 62.300 -0.142 0.000 0.841 70 V CB 0.761 32.544 31.823 -0.066 0.000 0.991 70 V HN 0.816 nan 8.190 nan 0.000 0.437 71 Y N 3.456 123.759 120.300 0.005 0.000 2.656 71 Y HA 0.821 5.371 4.550 0.000 0.000 0.334 71 Y C -2.987 172.914 175.900 0.001 0.000 1.179 71 Y CA -3.370 54.732 58.100 0.004 0.000 1.050 71 Y CB 0.086 38.551 38.460 0.008 0.000 1.308 71 Y HN 0.417 nan 8.280 nan 0.000 0.456 72 P HA 0.076 nan 4.420 nan 0.000 0.264 72 P C -0.866 176.552 177.300 0.196 0.000 1.193 72 P CA -0.176 63.005 63.100 0.136 0.000 0.763 72 P CB 0.623 32.383 31.700 0.100 0.000 0.810 73 Q N 4.517 124.370 119.800 0.088 0.000 2.311 73 Q HA 0.127 4.467 4.340 0.000 0.000 0.272 73 Q C -1.878 174.180 176.000 0.097 0.000 1.012 73 Q CA -1.601 54.258 55.803 0.092 0.000 0.891 73 Q CB 0.312 29.068 28.738 0.030 0.000 1.201 73 Q HN 0.340 nan 8.270 nan 0.000 0.391 74 P HA 0.067 nan 4.420 nan 0.000 0.271 74 P C -1.509 175.819 177.300 0.047 0.000 1.216 74 P CA 0.122 63.266 63.100 0.073 0.000 0.776 74 P CB 0.568 32.313 31.700 0.075 0.000 0.881 75 K N 1.913 122.331 120.400 0.031 0.000 2.292 75 K HA 0.227 4.547 4.320 0.000 0.000 0.270 75 K C 1.197 177.807 176.600 0.018 0.000 1.062 75 K CA -0.693 55.606 56.287 0.021 0.000 0.916 75 K CB 1.187 33.694 32.500 0.013 0.000 1.166 75 K HN 0.048 nan 8.250 nan 0.000 0.458 76 V N 2.933 122.858 119.914 0.019 0.000 2.392 76 V HA -0.233 3.887 4.120 0.000 0.000 0.249 76 V C 1.425 177.526 176.094 0.012 0.000 1.059 76 V CA 1.655 63.965 62.300 0.017 0.000 1.051 76 V CB -0.405 31.429 31.823 0.017 0.000 0.658 76 V HN 0.698 nan 8.190 nan 0.000 0.455 77 L N -0.483 120.746 121.223 0.009 0.000 2.685 77 L HA 0.210 4.550 4.340 0.000 0.000 0.233 77 L C 0.132 177.002 176.870 0.001 0.000 1.173 77 L CA 0.156 54.999 54.840 0.005 0.000 0.961 77 L CB -0.044 42.017 42.059 0.004 0.000 1.217 77 L HN 0.203 nan 8.230 nan 0.000 0.478 78 T N 0.320 114.875 114.554 0.002 0.000 2.930 78 T HA 0.362 4.712 4.350 0.000 0.000 0.313 78 T C -2.352 172.345 174.700 -0.006 0.000 1.019 78 T CA -1.114 60.983 62.100 -0.004 0.000 1.004 78 T CB 1.860 70.726 68.868 -0.004 0.000 0.987 78 T HN -0.152 nan 8.240 nan 0.000 0.456 79 P HA 0.116 nan 4.420 nan 0.000 0.267 79 P C 0.965 178.252 177.300 -0.022 0.000 1.200 79 P CA -0.435 62.656 63.100 -0.015 0.000 0.772 79 P CB 0.511 32.198 31.700 -0.022 0.000 0.855 80 C N 3.456 122.744 119.300 -0.020 0.000 2.462 80 C HA 0.025 4.486 4.460 0.000 0.000 0.278 80 C C 0.677 175.635 174.990 -0.053 0.000 1.253 80 C CA 0.888 59.891 59.018 -0.026 0.000 1.713 80 C CB -0.841 26.896 27.740 -0.004 0.000 2.049 80 C HN 0.426 nan 8.230 nan 0.000 0.477 81 R N -0.016 120.440 120.500 -0.074 0.000 2.673 81 R HA 0.313 4.653 4.340 0.000 0.000 0.281 81 R C -0.237 175.994 176.300 -0.114 0.000 0.991 81 R CA -0.360 55.665 56.100 -0.126 0.000 0.896 81 R CB 1.144 31.310 30.300 -0.223 0.000 1.201 81 R HN 0.406 nan 8.270 nan 0.000 0.457 82 K N 0.458 120.792 120.400 -0.110 0.000 2.374 82 K HA 0.039 4.359 4.320 0.000 0.000 0.202 82 K C 0.311 176.852 176.600 -0.098 0.000 1.040 82 K CA 0.206 56.442 56.287 -0.084 0.000 1.085 82 K CB 0.705 33.169 32.500 -0.059 0.000 0.873 82 K HN 0.502 nan 8.250 nan 0.000 0.539 83 D N 0.468 120.778 120.400 -0.149 0.000 2.389 83 D HA -0.028 4.612 4.640 0.000 0.000 0.206 83 D C 0.711 176.881 176.300 -0.216 0.000 1.055 83 D CA 0.144 54.051 54.000 -0.155 0.000 0.856 83 D CB 0.249 40.952 40.800 -0.161 0.000 0.957 83 D HN 0.008 nan 8.370 nan 0.000 0.509 84 V N -2.322 117.401 119.914 -0.318 0.000 3.159 84 V HA 0.547 4.667 4.120 0.000 0.000 0.308 84 V C -0.847 175.120 176.094 -0.210 0.000 1.190 84 V CA -1.506 60.560 62.300 -0.390 0.000 1.037 84 V CB 2.115 33.270 31.823 -1.113 0.000 1.060 84 V HN -0.014 nan 8.190 nan 0.000 0.437 85 L N 3.184 124.399 121.223 -0.014 0.000 2.360 85 L HA 0.560 4.900 4.340 0.000 0.000 0.276 85 L C 0.855 177.838 176.870 0.188 0.000 1.121 85 L CA 0.767 55.668 54.840 0.101 0.000 0.845 85 L CB 1.506 43.683 42.059 0.197 0.000 1.143 85 L HN 0.906 nan 8.230 nan 0.000 0.452 86 V N 3.455 123.444 119.914 0.126 0.000 3.578 86 V HA 0.408 4.528 4.120 0.000 0.000 0.290 86 V C 0.146 176.314 176.094 0.122 0.000 1.376 86 V CA 0.176 62.594 62.300 0.196 0.000 1.083 86 V CB 0.300 32.201 31.823 0.131 0.000 0.911 86 V HN 0.489 nan 8.190 nan 0.000 0.433 87 V N 1.295 121.248 119.914 0.064 0.000 2.851 87 V HA 0.661 4.781 4.120 0.000 0.000 0.307 87 V C 0.157 176.204 176.094 -0.078 0.000 1.129 87 V CA 0.484 62.775 62.300 -0.015 0.000 0.932 87 V CB 2.430 34.246 31.823 -0.012 0.000 1.024 87 V HN 0.667 nan 8.190 nan 0.000 0.426 88 T N 4.187 118.587 114.554 -0.257 0.000 2.816 88 T HA 0.462 4.812 4.350 0.000 0.000 0.282 88 T C -1.598 172.848 174.700 -0.423 0.000 0.993 88 T CA -1.049 60.758 62.100 -0.489 0.000 0.994 88 T CB 1.333 69.384 68.868 -1.361 0.000 1.025 88 T HN 0.607 nan 8.240 nan 0.000 0.529 89 P HA 0.033 nan 4.420 nan 0.000 0.234 89 P C 0.444 177.813 177.300 0.116 0.000 1.167 89 P CA 0.747 63.835 63.100 -0.020 0.000 0.763 89 P CB -0.314 31.454 31.700 0.113 0.000 0.835 90 W N -1.035 120.328 121.300 0.105 0.000 3.067 90 W HA 0.539 5.199 4.660 0.000 0.000 0.417 90 W C 0.109 176.679 176.519 0.085 0.000 1.029 90 W CA -0.698 56.697 57.345 0.083 0.000 1.992 90 W CB -1.003 28.505 29.460 0.081 0.000 1.122 90 W HN -0.339 nan 8.180 nan 0.000 0.681 91 L N 0.605 121.795 121.223 -0.054 0.000 3.717 91 L HA -0.251 4.089 4.340 0.000 0.000 0.411 91 L C 0.513 177.362 176.870 -0.035 0.000 1.233 91 L CA 0.593 55.415 54.840 -0.031 0.000 0.917 91 L CB -2.169 39.923 42.059 0.055 0.000 1.902 91 L HN 0.401 nan 8.230 nan 0.000 0.894 92 A N -0.451 122.256 122.820 -0.189 0.000 2.292 92 A HA 0.792 5.112 4.320 0.000 0.000 0.319 92 A C -2.211 175.323 177.584 -0.083 0.000 1.206 92 A CA -1.418 50.586 52.037 -0.055 0.000 0.835 92 A CB 0.703 19.733 19.000 0.050 0.000 1.164 92 A HN 0.014 nan 8.150 nan 0.000 0.505 93 P HA 0.273 nan 4.420 nan 0.000 0.271 93 P C -0.777 176.500 177.300 -0.038 0.000 1.218 93 P CA 0.162 63.255 63.100 -0.011 0.000 0.780 93 P CB 0.532 32.237 31.700 0.008 0.000 0.901 94 I N 2.447 123.017 120.570 -0.000 0.000 2.330 94 I HA 0.160 4.330 4.170 0.000 0.000 0.289 94 I C -0.189 175.907 176.117 -0.035 0.000 1.001 94 I CA -1.026 60.236 61.300 -0.063 0.000 1.193 94 I CB 1.374 39.397 38.000 0.039 0.000 1.345 94 I HN -0.028 nan 8.210 nan 0.000 0.461 95 V N 6.439 126.227 119.914 -0.212 0.000 2.397 95 V HA 0.082 4.202 4.120 0.000 0.000 0.262 95 V C -0.588 175.467 176.094 -0.065 0.000 1.047 95 V CA -0.058 62.181 62.300 -0.102 0.000 1.003 95 V CB -0.704 30.938 31.823 -0.303 0.000 1.037 95 V HN 0.569 nan 8.190 nan 0.000 0.480 96 W N 1.979 123.402 121.300 0.205 0.000 2.864 96 W HA 0.577 5.237 4.660 0.000 0.000 0.343 96 W C 0.135 176.752 176.519 0.165 0.000 1.109 96 W CA -1.026 56.417 57.345 0.164 0.000 1.192 96 W CB 1.131 30.622 29.460 0.052 0.000 1.426 96 W HN 0.428 nan 8.180 nan 0.000 0.529 97 E N 0.708 121.104 120.200 0.328 0.000 2.415 97 E HA 0.369 4.720 4.350 0.000 0.000 0.263 97 E C 1.025 177.586 176.600 -0.064 0.000 0.995 97 E CA 1.915 58.332 56.400 0.028 0.000 0.915 97 E CB 0.409 30.124 29.700 0.026 0.000 0.951 97 E HN 0.685 nan 8.360 nan 0.000 0.449 98 G N 2.828 111.454 108.800 -0.291 0.000 2.213 98 G HA2 -0.315 3.645 3.960 0.000 0.000 0.226 98 G HA3 -0.315 3.645 3.960 0.000 0.000 0.226 98 G C 0.968 175.780 174.900 -0.148 0.000 0.992 98 G CA 0.696 45.676 45.100 -0.199 0.000 0.632 98 G HN 0.823 nan 8.290 nan 0.000 0.511 99 T N -1.213 113.291 114.554 -0.083 0.000 3.057 99 T HA 0.545 4.895 4.350 0.000 0.000 0.254 99 T C 0.705 175.476 174.700 0.119 0.000 1.094 99 T CA 0.992 63.136 62.100 0.073 0.000 1.088 99 T CB -0.159 68.851 68.868 0.236 0.000 0.934 99 T HN 1.347 nan 8.240 nan 0.000 0.497 100 F N -0.062 119.897 119.950 0.015 0.000 2.588 100 F HA 0.703 5.230 4.527 0.000 0.000 0.314 100 F C -0.830 174.944 175.800 -0.044 0.000 1.069 100 F CA -1.961 56.030 58.000 -0.015 0.000 0.931 100 F CB 1.096 40.090 39.000 -0.009 0.000 1.260 100 F HN -0.206 nan 8.300 nan 0.000 0.465 101 N N 3.019 121.784 118.700 0.109 0.000 2.485 101 N HA 0.146 4.886 4.740 0.000 0.000 0.243 101 N C 0.381 175.961 175.510 0.117 0.000 0.987 101 N CA -0.288 52.757 53.050 -0.007 0.000 0.940 101 N CB 1.251 39.645 38.487 -0.156 0.000 1.122 101 N HN 0.931 nan 8.380 nan 0.000 0.509 102 I N 3.363 124.037 120.570 0.174 0.000 2.454 102 I HA -0.175 3.995 4.170 0.000 0.000 0.254 102 I C 1.294 177.463 176.117 0.086 0.000 1.156 102 I CA 1.275 62.683 61.300 0.179 0.000 1.433 102 I CB 0.030 38.091 38.000 0.101 0.000 1.082 102 I HN 0.503 nan 8.210 nan 0.000 0.432 103 D N 0.353 120.775 120.400 0.037 0.000 2.117 103 D HA -0.155 4.485 4.640 0.000 0.000 0.198 103 D C 2.328 178.648 176.300 0.033 0.000 0.982 103 D CA 1.630 55.651 54.000 0.036 0.000 0.828 103 D CB -0.140 40.677 40.800 0.029 0.000 0.967 103 D HN 0.392 nan 8.370 nan 0.000 0.464 104 I N 0.815 121.369 120.570 -0.027 0.000 2.179 104 I HA -0.231 3.939 4.170 0.000 0.000 0.242 104 I C 2.526 178.672 176.117 0.050 0.000 1.088 104 I CA 0.726 62.006 61.300 -0.035 0.000 1.357 104 I CB -0.234 37.673 38.000 -0.155 0.000 1.051 104 I HN -0.047 nan 8.210 nan 0.000 0.409 105 L N 0.427 121.702 121.223 0.087 0.000 2.046 105 L HA -0.222 4.118 4.340 0.000 0.000 0.208 105 L C 2.354 179.388 176.870 0.274 0.000 1.077 105 L CA 1.233 56.181 54.840 0.182 0.000 0.747 105 L CB -0.809 41.324 42.059 0.123 0.000 0.896 105 L HN 0.323 nan 8.230 nan 0.000 0.432 106 N N -0.251 118.573 118.700 0.206 0.000 2.104 106 N HA -0.180 4.560 4.740 0.000 0.000 0.190 106 N C 1.812 177.473 175.510 0.252 0.000 1.024 106 N CA 1.079 54.299 53.050 0.284 0.000 0.853 106 N CB -0.126 38.479 38.487 0.197 0.000 1.008 106 N HN 0.309 nan 8.380 nan 0.000 0.424 107 E N 1.274 121.564 120.200 0.149 0.000 2.031 107 E HA -0.150 4.200 4.350 0.000 0.000 0.193 107 E C 1.958 178.615 176.600 0.094 0.000 0.994 107 E CA 0.875 57.335 56.400 0.100 0.000 0.800 107 E CB -0.230 29.512 29.700 0.069 0.000 0.752 107 E HN 0.513 nan 8.360 nan 0.000 0.447 108 Q N -0.568 119.277 119.800 0.076 0.000 2.061 108 Q HA -0.159 4.181 4.340 0.000 0.000 0.204 108 Q C 2.153 178.095 176.000 -0.096 0.000 0.984 108 Q CA 1.523 57.300 55.803 -0.044 0.000 0.846 108 Q CB -0.259 28.402 28.738 -0.129 0.000 0.902 108 Q HN 0.244 nan 8.270 nan 0.000 0.421 109 F N -0.007 119.977 119.950 0.056 0.000 2.293 109 F HA -0.055 4.472 4.527 0.000 0.000 0.297 109 F C 2.391 178.279 175.800 0.146 0.000 1.089 109 F CA 0.582 58.623 58.000 0.069 0.000 1.377 109 F CB 0.094 39.066 39.000 -0.048 0.000 1.051 109 F HN -0.078 nan 8.300 nan 0.000 0.511 110 R N 0.398 121.092 120.500 0.323 0.000 2.090 110 R HA -0.011 4.329 4.340 0.000 0.000 0.228 110 R C 2.160 178.524 176.300 0.106 0.000 1.110 110 R CA 0.847 57.060 56.100 0.189 0.000 0.973 110 R CB -1.065 29.276 30.300 0.068 0.000 0.869 110 R HN 0.337 nan 8.270 nan 0.000 0.440 111 L N 0.679 121.947 121.223 0.075 0.000 2.353 111 L HA -0.136 4.204 4.340 0.000 0.000 0.220 111 L C 1.810 178.701 176.870 0.035 0.000 1.133 111 L CA 1.116 55.979 54.840 0.038 0.000 0.798 111 L CB -0.197 41.871 42.059 0.016 0.000 0.922 111 L HN 0.184 nan 8.230 nan 0.000 0.445 112 Q N -0.776 119.054 119.800 0.049 0.000 2.319 112 Q HA 0.002 4.342 4.340 0.000 0.000 0.202 112 Q C 0.136 176.191 176.000 0.092 0.000 0.896 112 Q CA -0.159 55.674 55.803 0.050 0.000 0.942 112 Q CB 0.276 29.030 28.738 0.026 0.000 1.083 112 Q HN 0.328 nan 8.270 nan 0.000 0.510 113 N N 1.339 120.106 118.700 0.111 0.000 2.725 113 N HA -0.131 4.609 4.740 0.000 0.000 0.251 113 N C -1.337 174.264 175.510 0.152 0.000 1.031 113 N CA 0.778 53.896 53.050 0.114 0.000 0.720 113 N CB -1.135 37.397 38.487 0.075 0.000 0.930 113 N HN 0.072 nan 8.380 nan 0.000 0.543 114 T N 1.119 115.807 114.554 0.224 0.000 2.902 114 T HA 0.193 4.543 4.350 0.000 0.000 0.301 114 T C 0.397 175.226 174.700 0.216 0.000 1.012 114 T CA 0.427 62.689 62.100 0.270 0.000 1.151 114 T CB 0.641 69.749 68.868 0.400 0.000 0.946 114 T HN 0.231 nan 8.240 nan 0.000 0.542 115 T N 4.084 118.763 114.554 0.207 0.000 2.792 115 T HA 0.552 4.902 4.350 0.000 0.000 0.280 115 T C -0.225 174.596 174.700 0.203 0.000 0.990 115 T CA -0.532 61.673 62.100 0.176 0.000 0.960 115 T CB 0.542 69.512 68.868 0.170 0.000 0.939 115 T HN 0.305 nan 8.240 nan 0.000 0.439 116 I N 2.542 123.203 120.570 0.152 0.000 2.378 116 I HA 0.541 4.712 4.170 0.000 0.000 0.291 116 I C 0.855 177.097 176.117 0.207 0.000 0.992 116 I CA -0.342 61.059 61.300 0.168 0.000 1.154 116 I CB 1.592 39.612 38.000 0.033 0.000 1.315 116 I HN 0.701 nan 8.210 nan 0.000 0.448 117 G N 5.794 114.738 108.800 0.240 0.000 2.348 117 G HA2 0.594 4.555 3.960 0.000 0.000 0.312 117 G HA3 0.594 4.555 3.960 0.000 0.000 0.312 117 G C -1.322 173.709 174.900 0.219 0.000 1.126 117 G CA -0.360 44.924 45.100 0.308 0.000 0.865 117 G HN 0.454 nan 8.290 nan 0.000 0.474 118 L N 2.739 124.090 121.223 0.213 0.000 2.343 118 L HA 0.654 4.994 4.340 0.000 0.000 0.278 118 L C 0.436 177.437 176.870 0.218 0.000 0.996 118 L CA -0.559 54.340 54.840 0.097 0.000 0.831 118 L CB 1.749 43.731 42.059 -0.127 0.000 1.232 118 L HN 0.609 nan 8.230 nan 0.000 0.413 119 T N 2.841 117.474 114.554 0.131 0.000 2.824 119 T HA 0.830 5.180 4.350 0.000 0.000 0.280 119 T C -0.354 174.417 174.700 0.119 0.000 0.995 119 T CA -0.365 61.851 62.100 0.192 0.000 1.009 119 T CB 1.505 70.467 68.868 0.157 0.000 0.955 119 T HN 0.873 nan 8.240 nan 0.000 0.452 120 V N -0.095 119.884 119.914 0.108 0.000 3.012 120 V HA 0.838 4.958 4.120 0.000 0.000 0.307 120 V C -1.609 174.495 176.094 0.017 0.000 1.166 120 V CA -1.403 60.906 62.300 0.015 0.000 0.974 120 V CB 1.560 33.208 31.823 -0.291 0.000 1.040 120 V HN 0.827 nan 8.190 nan 0.000 0.428 121 F N 1.986 121.911 119.950 -0.042 0.000 2.469 121 F HA 0.889 5.416 4.527 0.000 0.000 0.332 121 F C 0.573 176.353 175.800 -0.034 0.000 1.103 121 F CA -0.302 57.700 58.000 0.003 0.000 0.979 121 F CB 2.297 41.253 39.000 -0.073 0.000 1.137 121 F HN 0.930 nan 8.300 nan 0.000 0.463 122 A N 4.741 127.646 122.820 0.142 0.000 2.815 122 A HA 0.717 5.037 4.320 0.000 0.000 0.318 122 A C -1.176 176.507 177.584 0.165 0.000 1.186 122 A CA -0.317 51.811 52.037 0.152 0.000 0.754 122 A CB -0.313 18.752 19.000 0.109 0.000 1.151 122 A HN 0.514 nan 8.150 nan 0.000 0.452 123 I N 1.716 122.392 120.570 0.177 0.000 2.460 123 I HA 0.465 4.635 4.170 0.000 0.000 0.298 123 I C 0.762 177.006 176.117 0.212 0.000 0.989 123 I CA 0.153 61.548 61.300 0.158 0.000 1.173 123 I CB 1.419 39.487 38.000 0.115 0.000 1.338 123 I HN 0.874 nan 8.210 nan 0.000 0.456 124 K N 3.283 123.777 120.400 0.158 0.000 1.844 124 K HA -0.271 4.050 4.320 0.000 0.000 0.160 124 K C 1.087 177.786 176.600 0.166 0.000 1.448 124 K CA 1.698 58.075 56.287 0.151 0.000 0.446 124 K CB -0.844 31.753 32.500 0.162 0.000 0.635 124 K HN 0.684 nan 8.250 nan 0.000 0.848 125 K N 1.257 121.754 120.400 0.161 0.000 2.360 125 K HA -0.149 4.171 4.320 0.000 0.000 0.201 125 K C 1.821 178.460 176.600 0.066 0.000 1.046 125 K CA 1.987 58.312 56.287 0.064 0.000 0.945 125 K CB -0.337 32.158 32.500 -0.008 0.000 0.750 125 K HN 0.502 nan 8.250 nan 0.000 0.464 126 Y N 2.065 122.476 120.300 0.184 0.000 2.616 126 Y HA -0.097 4.453 4.550 0.000 0.000 0.296 126 Y C 2.306 178.358 175.900 0.253 0.000 1.154 126 Y CA 0.662 58.953 58.100 0.318 0.000 1.325 126 Y CB -0.397 38.176 38.460 0.189 0.000 1.007 126 Y HN 0.004 nan 8.280 nan 0.000 0.542 127 V N -2.843 117.206 119.914 0.224 0.000 2.913 127 V HA -0.150 3.970 4.120 0.000 0.000 0.260 127 V C 2.143 178.275 176.094 0.063 0.000 1.098 127 V CA 1.390 63.767 62.300 0.129 0.000 1.121 127 V CB -1.219 30.648 31.823 0.074 0.000 0.714 127 V HN 0.278 nan 8.190 nan 0.000 0.487 128 A N -0.299 122.505 122.820 -0.027 0.000 2.119 128 A HA 0.136 4.456 4.320 0.000 0.000 0.217 128 A C 1.763 179.184 177.584 -0.273 0.000 1.153 128 A CA 1.331 53.244 52.037 -0.206 0.000 0.692 128 A CB -0.776 17.996 19.000 -0.379 0.000 0.799 128 A HN 0.607 nan 8.150 nan 0.000 0.458 129 F N -0.778 119.178 119.950 0.011 0.000 2.776 129 F HA 0.211 4.738 4.527 0.000 0.000 0.300 129 F C 1.716 177.576 175.800 0.098 0.000 1.116 129 F CA 0.036 58.063 58.000 0.045 0.000 1.375 129 F CB -0.156 38.873 39.000 0.048 0.000 1.109 129 F HN 0.083 nan 8.300 nan 0.000 0.585 130 L N 0.270 121.622 121.223 0.215 0.000 2.012 130 L HA -0.267 4.073 4.340 0.000 0.000 0.210 130 L C 2.618 179.597 176.870 0.181 0.000 1.073 130 L CA 1.580 56.528 54.840 0.180 0.000 0.748 130 L CB -0.542 41.570 42.059 0.088 0.000 0.891 130 L HN 0.105 nan 8.230 nan 0.000 0.431 131 K N 0.278 120.741 120.400 0.105 0.000 2.001 131 K HA -0.269 4.051 4.320 0.000 0.000 0.214 131 K C 2.151 178.815 176.600 0.107 0.000 1.050 131 K CA 1.873 58.203 56.287 0.072 0.000 0.934 131 K CB -0.262 32.256 32.500 0.030 0.000 0.718 131 K HN 0.060 nan 8.250 nan 0.000 0.443 132 L N 0.671 121.976 121.223 0.137 0.000 2.046 132 L HA -0.103 4.237 4.340 0.000 0.000 0.208 132 L C 2.060 179.060 176.870 0.218 0.000 1.077 132 L CA 1.532 56.465 54.840 0.155 0.000 0.747 132 L CB -0.669 41.484 42.059 0.157 0.000 0.896 132 L HN 0.291 nan 8.230 nan 0.000 0.432 133 F N -0.303 119.742 119.950 0.157 0.000 2.069 133 F HA -0.260 4.267 4.527 0.000 0.000 0.298 133 F C 2.069 177.987 175.800 0.197 0.000 1.113 133 F CA 2.113 60.244 58.000 0.218 0.000 1.214 133 F CB -0.320 38.794 39.000 0.190 0.000 0.978 133 F HN 0.038 nan 8.300 nan 0.000 0.474 134 L N -0.064 121.270 121.223 0.185 0.000 2.056 134 L HA -0.171 4.169 4.340 0.000 0.000 0.207 134 L C 2.400 179.212 176.870 -0.097 0.000 1.078 134 L CA 1.529 56.322 54.840 -0.078 0.000 0.749 134 L CB -0.844 41.135 42.059 -0.134 0.000 0.901 134 L HN 0.189 nan 8.230 nan 0.000 0.433 135 E N -0.110 120.082 120.200 -0.013 0.000 2.077 135 E HA -0.217 4.133 4.350 0.000 0.000 0.193 135 E C 2.156 178.759 176.600 0.005 0.000 0.989 135 E CA 1.978 58.375 56.400 -0.006 0.000 0.800 135 E CB -0.168 29.546 29.700 0.024 0.000 0.746 135 E HN 0.605 nan 8.360 nan 0.000 0.452 136 T N -1.079 113.512 114.554 0.063 0.000 2.985 136 T HA 0.090 4.441 4.350 0.000 0.000 0.266 136 T C 2.048 176.776 174.700 0.047 0.000 1.076 136 T CA 0.755 62.945 62.100 0.150 0.000 1.135 136 T CB -0.013 69.039 68.868 0.307 0.000 0.890 136 T HN 0.140 nan 8.240 nan 0.000 0.480 137 A N 1.879 124.607 122.820 -0.153 0.000 1.930 137 A HA -0.048 4.272 4.320 0.000 0.000 0.217 137 A C 2.421 179.881 177.584 -0.206 0.000 1.175 137 A CA 1.155 52.860 52.037 -0.552 0.000 0.627 137 A CB -0.500 18.206 19.000 -0.490 0.000 0.815 137 A HN 0.390 nan 8.150 nan 0.000 0.443 138 E N 0.219 120.376 120.200 -0.072 0.000 2.204 138 E HA -0.140 4.210 4.350 0.000 0.000 0.195 138 E C 1.727 178.265 176.600 -0.103 0.000 0.990 138 E CA 1.121 57.506 56.400 -0.024 0.000 0.821 138 E CB -0.141 29.549 29.700 -0.016 0.000 0.750 138 E HN 0.687 nan 8.360 nan 0.000 0.477 139 K N -0.793 119.497 120.400 -0.184 0.000 2.284 139 K HA 0.034 4.354 4.320 0.000 0.000 0.198 139 K C 1.463 177.743 176.600 -0.533 0.000 1.048 139 K CA 0.598 56.664 56.287 -0.368 0.000 0.987 139 K CB 0.339 32.539 32.500 -0.499 0.000 0.800 139 K HN 0.176 nan 8.250 nan 0.000 0.486 140 H N -1.926 117.092 119.070 -0.087 0.000 3.440 140 H HA 0.107 4.663 4.556 0.000 0.000 0.259 140 H C -0.584 174.608 175.328 -0.227 0.000 1.120 140 H CA -0.315 55.680 56.048 -0.089 0.000 1.191 140 H CB 0.454 30.241 29.762 0.043 0.000 1.537 140 H HN -0.026 nan 8.280 nan 0.000 0.547 141 F N 3.597 123.267 119.950 -0.468 0.000 2.371 141 F HA 0.247 4.774 4.527 0.000 0.000 0.363 141 F C 0.757 176.364 175.800 -0.322 0.000 1.122 141 F CA -0.723 56.952 58.000 -0.541 0.000 1.129 141 F CB 0.451 38.915 39.000 -0.893 0.000 1.173 141 F HN -0.043 nan 8.300 nan 0.000 0.489 142 M N 4.881 123.970 119.600 -0.852 0.000 2.333 142 M HA -0.190 4.290 4.480 0.000 0.000 0.199 142 M C -0.462 175.726 176.300 -0.185 0.000 0.376 142 M CA 0.347 55.281 55.300 -0.611 0.000 0.440 142 M CB -2.881 29.192 32.600 -0.879 0.000 1.506 142 M HN 0.163 nan 8.290 nan 0.000 0.889 143 V N 0.445 120.286 119.914 -0.121 0.000 2.557 143 V HA 0.350 4.471 4.120 0.000 0.000 0.301 143 V C 1.697 177.775 176.094 -0.027 0.000 1.026 143 V CA 1.549 63.818 62.300 -0.052 0.000 1.137 143 V CB 0.658 32.459 31.823 -0.037 0.000 0.917 143 V HN 0.945 nan 8.190 nan 0.000 0.484 144 G N 3.772 112.522 108.800 -0.084 0.000 2.238 144 G HA2 -0.172 3.788 3.960 0.000 0.000 0.217 144 G HA3 -0.172 3.788 3.960 0.000 0.000 0.217 144 G C -0.051 174.642 174.900 -0.344 0.000 0.996 144 G CA 0.110 45.087 45.100 -0.204 0.000 0.632 144 G HN 0.792 nan 8.290 nan 0.000 0.503 145 H N 0.052 119.072 119.070 -0.083 0.000 2.615 145 H HA 0.749 5.305 4.556 0.000 0.000 0.346 145 H C 0.598 175.886 175.328 -0.067 0.000 1.200 145 H CA -0.736 55.270 56.048 -0.071 0.000 1.264 145 H CB 0.665 30.359 29.762 -0.114 0.000 1.699 145 H HN 0.182 nan 8.280 nan 0.000 0.567 146 R N 0.955 121.514 120.500 0.099 0.000 2.401 146 R HA 0.325 4.666 4.340 0.000 0.000 0.299 146 R C -1.009 175.311 176.300 0.033 0.000 1.064 146 R CA -0.214 55.916 56.100 0.049 0.000 1.000 146 R CB 0.404 30.746 30.300 0.071 0.000 0.973 146 R HN 0.201 nan 8.270 nan 0.000 0.438 147 V N 3.109 123.009 119.914 -0.024 0.000 2.656 147 V HA 0.214 4.335 4.120 0.000 0.000 0.307 147 V C -0.756 175.277 176.094 -0.101 0.000 1.051 147 V CA -0.767 61.486 62.300 -0.078 0.000 0.893 147 V CB 1.823 33.521 31.823 -0.208 0.000 0.999 147 V HN 0.777 nan 8.190 nan 0.000 0.426 148 H N 3.696 122.670 119.070 -0.160 0.000 2.708 148 H HA 0.536 5.092 4.556 0.000 0.000 0.320 148 H C -1.427 173.722 175.328 -0.299 0.000 0.991 148 H CA -0.588 55.333 56.048 -0.211 0.000 1.243 148 H CB 0.888 30.580 29.762 -0.117 0.000 1.446 148 H HN 0.625 nan 8.280 nan 0.000 0.502 149 Y N 3.963 124.294 120.300 0.051 0.000 2.304 149 Y HA 0.146 4.696 4.550 0.000 0.000 0.328 149 Y C -0.673 175.108 175.900 -0.199 0.000 1.123 149 Y CA -0.311 57.791 58.100 0.004 0.000 1.218 149 Y CB 0.657 39.132 38.460 0.026 0.000 1.207 149 Y HN 0.571 nan 8.280 nan 0.000 0.495 150 Y N 1.720 122.118 120.300 0.163 0.000 2.376 150 Y HA 0.475 5.025 4.550 0.000 0.000 0.326 150 Y C -0.732 175.045 175.900 -0.204 0.000 0.970 150 Y CA -1.077 56.949 58.100 -0.123 0.000 1.248 150 Y CB 1.221 39.598 38.460 -0.139 0.000 1.117 150 Y HN 0.241 nan 8.280 nan 0.000 0.476 151 V N 5.300 125.091 119.914 -0.205 0.000 2.328 151 V HA 0.283 4.404 4.120 0.000 0.000 0.278 151 V C -0.596 175.257 176.094 -0.402 0.000 1.021 151 V CA -0.823 61.357 62.300 -0.201 0.000 0.838 151 V CB 0.018 31.773 31.823 -0.113 0.000 0.999 151 V HN 0.468 nan 8.190 nan 0.000 0.447 152 F N 3.358 123.050 119.950 -0.431 0.000 2.404 152 F HA 0.617 5.144 4.527 0.000 0.000 0.358 152 F C 0.649 176.293 175.800 -0.260 0.000 1.120 152 F CA 0.059 57.764 58.000 -0.491 0.000 1.144 152 F CB 1.627 39.951 39.000 -1.126 0.000 1.133 152 F HN 0.448 nan 8.300 nan 0.000 0.495 153 T N 1.160 115.712 114.554 -0.003 0.000 2.868 153 T HA 0.241 4.591 4.350 0.000 0.000 0.306 153 T C -0.019 174.713 174.700 0.053 0.000 1.224 153 T CA -0.748 61.378 62.100 0.044 0.000 1.012 153 T CB 1.251 70.129 68.868 0.016 0.000 1.221 153 T HN 0.608 nan 8.240 nan 0.000 0.499 154 D N 1.452 121.894 120.400 0.069 0.000 2.349 154 D HA 0.092 4.732 4.640 0.000 0.000 0.214 154 D C 0.286 176.611 176.300 0.042 0.000 1.063 154 D CA 0.162 54.198 54.000 0.059 0.000 0.847 154 D CB 0.303 41.145 40.800 0.069 0.000 0.933 154 D HN 0.555 nan 8.370 nan 0.000 0.513 155 Q N 0.280 120.102 119.800 0.036 0.000 3.075 155 Q HA 0.252 4.592 4.340 0.000 0.000 0.318 155 Q C -2.161 173.846 176.000 0.010 0.000 0.907 155 Q CA -1.548 54.270 55.803 0.025 0.000 0.882 155 Q CB 2.014 30.770 28.738 0.032 0.000 1.386 155 Q HN -0.036 nan 8.270 nan 0.000 0.408 156 P HA -0.260 nan 4.420 nan 0.000 0.216 156 P C 1.018 178.312 177.300 -0.011 0.000 1.154 156 P CA 1.542 64.634 63.100 -0.013 0.000 0.865 156 P CB 0.302 31.993 31.700 -0.014 0.000 0.789 157 A N -0.773 122.044 122.820 -0.005 0.000 2.172 157 A HA 0.088 4.408 4.320 0.000 0.000 0.216 157 A C 2.084 179.665 177.584 -0.006 0.000 1.154 157 A CA 1.469 53.502 52.037 -0.006 0.000 0.701 157 A CB -1.184 17.814 19.000 -0.003 0.000 0.789 157 A HN 0.216 nan 8.150 nan 0.000 0.465 158 A N -0.669 122.150 122.820 -0.002 0.000 2.238 158 A HA 0.415 4.736 4.320 0.000 0.000 0.210 158 A C 0.758 178.340 177.584 -0.003 0.000 1.179 158 A CA 0.047 52.084 52.037 -0.001 0.000 0.827 158 A CB -0.226 18.778 19.000 0.007 0.000 0.856 158 A HN 0.208 nan 8.150 nan 0.000 0.488 159 V N 3.688 123.598 119.914 -0.008 0.000 2.529 159 V HA 0.123 4.243 4.120 0.000 0.000 0.292 159 V C -1.702 174.382 176.094 -0.016 0.000 1.028 159 V CA -1.152 61.141 62.300 -0.013 0.000 1.074 159 V CB 0.234 32.041 31.823 -0.027 0.000 0.958 159 V HN 0.435 nan 8.190 nan 0.000 0.481 160 P HA 0.110 nan 4.420 nan 0.000 0.271 160 P C -0.386 176.899 177.300 -0.025 0.000 1.218 160 P CA -0.583 62.507 63.100 -0.016 0.000 0.780 160 P CB 0.728 32.423 31.700 -0.008 0.000 0.901 161 R N 2.471 122.957 120.500 -0.024 0.000 2.325 161 R HA 0.282 4.622 4.340 0.000 0.000 0.323 161 R C -0.911 175.370 176.300 -0.031 0.000 1.177 161 R CA -0.289 55.794 56.100 -0.028 0.000 1.018 161 R CB -0.275 30.012 30.300 -0.022 0.000 1.070 161 R HN 0.280 nan 8.270 nan 0.000 0.495 162 V N 3.911 123.798 119.914 -0.045 0.000 2.472 162 V HA 0.180 4.300 4.120 0.000 0.000 0.290 162 V C 0.336 176.402 176.094 -0.046 0.000 1.037 162 V CA -0.574 61.696 62.300 -0.050 0.000 0.908 162 V CB 1.954 33.729 31.823 -0.080 0.000 0.985 162 V HN 0.678 nan 8.190 nan 0.000 0.454 163 T N 6.944 121.478 114.554 -0.033 0.000 2.814 163 T HA 0.480 4.830 4.350 0.000 0.000 0.297 163 T C -0.151 174.538 174.700 -0.018 0.000 0.956 163 T CA -0.015 62.071 62.100 -0.023 0.000 1.123 163 T CB 0.062 68.920 68.868 -0.017 0.000 0.902 163 T HN 0.334 nan 8.240 nan 0.000 0.528 164 L N 2.302 123.522 121.223 -0.006 0.000 2.331 164 L HA 0.648 4.988 4.340 0.000 0.000 0.275 164 L C 1.203 178.082 176.870 0.016 0.000 1.022 164 L CA -1.228 53.626 54.840 0.023 0.000 0.812 164 L CB 1.247 43.339 42.059 0.056 0.000 1.257 164 L HN 0.705 nan 8.230 nan 0.000 0.435 165 G N 0.047 108.861 108.800 0.023 0.000 2.606 165 G HA2 0.216 4.176 3.960 0.000 0.000 0.252 165 G HA3 0.216 4.176 3.960 0.000 0.000 0.252 165 G C -0.046 174.855 174.900 0.001 0.000 1.206 165 G CA -0.221 44.882 45.100 0.004 0.000 0.861 165 G HN 0.523 nan 8.290 nan 0.000 0.561 166 T N -1.058 113.490 114.554 -0.010 0.000 2.932 166 T HA 0.384 4.734 4.350 0.000 0.000 0.312 166 T C 1.657 176.346 174.700 -0.017 0.000 1.071 166 T CA 1.767 63.859 62.100 -0.014 0.000 1.128 166 T CB 0.011 68.868 68.868 -0.017 0.000 0.984 166 T HN 2.049 nan 8.240 nan 0.000 0.549 167 G N 3.697 112.485 108.800 -0.020 0.000 2.162 167 G HA2 -0.226 3.734 3.960 0.000 0.000 0.260 167 G HA3 -0.226 3.734 3.960 0.000 0.000 0.260 167 G C 0.079 174.962 174.900 -0.028 0.000 0.976 167 G CA 0.413 45.499 45.100 -0.022 0.000 0.655 167 G HN 0.866 nan 8.290 nan 0.000 0.533 168 R N 0.157 120.643 120.500 -0.023 0.000 2.599 168 R HA 0.641 4.981 4.340 0.000 0.000 0.295 168 R C 0.096 176.383 176.300 -0.021 0.000 0.963 168 R CA -0.645 55.443 56.100 -0.019 0.000 0.883 168 R CB 1.480 31.805 30.300 0.043 0.000 1.171 168 R HN 0.576 nan 8.270 nan 0.000 0.450 169 Q N 2.489 122.241 119.800 -0.080 0.000 2.495 169 Q HA 0.661 5.001 4.340 0.000 0.000 0.287 169 Q C -1.498 174.484 176.000 -0.031 0.000 1.078 169 Q CA -1.112 54.612 55.803 -0.132 0.000 0.793 169 Q CB 2.507 31.032 28.738 -0.354 0.000 1.459 169 Q HN 0.515 nan 8.270 nan 0.000 0.422 170 L N 0.740 121.949 121.223 -0.023 0.000 2.410 170 L HA 0.641 4.981 4.340 0.000 0.000 0.270 170 L C -1.526 175.333 176.870 -0.018 0.000 0.983 170 L CA -0.344 54.529 54.840 0.056 0.000 0.822 170 L CB 2.549 44.628 42.059 0.034 0.000 1.285 170 L HN 0.814 nan 8.230 nan 0.000 0.409 171 S N 3.177 118.866 115.700 -0.019 0.000 2.473 171 S HA 0.588 5.058 4.470 0.000 0.000 0.307 171 S C -0.724 173.802 174.600 -0.124 0.000 1.094 171 S CA -0.521 57.659 58.200 -0.033 0.000 1.070 171 S CB 1.914 65.140 63.200 0.043 0.000 1.019 171 S HN 0.378 nan 8.310 nan 0.000 0.480 172 V N 4.878 124.724 119.914 -0.113 0.000 2.370 172 V HA 0.397 4.517 4.120 0.000 0.000 0.279 172 V C -0.743 175.233 176.094 -0.197 0.000 1.029 172 V CA -0.648 61.557 62.300 -0.158 0.000 0.870 172 V CB 0.921 32.688 31.823 -0.093 0.000 0.984 172 V HN 0.628 nan 8.190 nan 0.000 0.451 173 L N 4.528 125.538 121.223 -0.355 0.000 2.298 173 L HA 0.511 4.851 4.340 0.000 0.000 0.284 173 L C 0.193 176.954 176.870 -0.181 0.000 1.013 173 L CA -0.187 54.449 54.840 -0.341 0.000 0.824 173 L CB 1.306 42.905 42.059 -0.766 0.000 1.221 173 L HN 0.756 nan 8.230 nan 0.000 0.418 174 E N 2.797 122.960 120.200 -0.061 0.000 2.338 174 E HA 0.448 4.798 4.350 0.000 0.000 0.272 174 E C -0.550 176.084 176.600 0.056 0.000 1.029 174 E CA -0.403 55.997 56.400 -0.000 0.000 0.872 174 E CB 1.413 31.117 29.700 0.007 0.000 1.015 174 E HN 0.455 nan 8.360 nan 0.000 0.417 196 C N 5.203 124.091 119.300 -0.687 0.000 2.351 196 C HA 0.454 4.914 4.460 0.000 0.000 0.326 196 C C 1.495 176.141 174.990 -0.573 0.000 1.272 196 C CA -0.328 58.425 59.018 -0.441 0.000 1.650 196 C CB 0.847 28.389 27.740 -0.330 0.000 2.257 196 C HN 1.009 nan 8.230 nan 0.000 0.505 197 E N 1.707 121.772 120.200 -0.224 0.000 2.233 197 E HA -0.194 4.156 4.350 0.000 0.000 0.199 197 E C 1.784 178.321 176.600 -0.106 0.000 1.004 197 E CA 1.533 57.885 56.400 -0.081 0.000 0.819 197 E CB 0.038 29.757 29.700 0.032 0.000 0.738 197 E HN 0.580 nan 8.360 nan 0.000 0.478 198 R N -0.574 119.823 120.500 -0.172 0.000 2.148 198 R HA 0.025 4.365 4.340 0.000 0.000 0.227 198 R C 2.144 178.346 176.300 -0.162 0.000 1.103 198 R CA 1.031 57.059 56.100 -0.121 0.000 0.983 198 R CB -0.343 29.889 30.300 -0.112 0.000 0.874 198 R HN 0.101 nan 8.270 nan 0.000 0.451 199 R N 0.011 120.284 120.500 -0.378 0.000 2.096 199 R HA -0.082 4.258 4.340 0.000 0.000 0.235 199 R C 1.615 177.840 176.300 -0.126 0.000 1.127 199 R CA 1.405 57.272 56.100 -0.389 0.000 0.968 199 R CB -0.304 29.474 30.300 -0.870 0.000 0.861 199 R HN 0.247 nan 8.270 nan 0.000 0.440 200 F N 0.808 120.707 119.950 -0.085 0.000 2.126 200 F HA -0.246 4.281 4.527 0.000 0.000 0.299 200 F C 2.167 177.968 175.800 0.001 0.000 1.096 200 F CA 0.796 58.796 58.000 0.000 0.000 1.255 200 F CB -0.134 38.866 39.000 0.001 0.000 0.997 200 F HN 0.042 nan 8.300 nan 0.000 0.479 201 L N -0.325 121.004 121.223 0.177 0.000 2.187 201 L HA -0.220 4.120 4.340 0.000 0.000 0.213 201 L C 2.292 179.203 176.870 0.069 0.000 1.100 201 L CA 1.570 56.463 54.840 0.088 0.000 0.765 201 L CB -0.618 41.467 42.059 0.044 0.000 0.904 201 L HN 0.197 nan 8.230 nan 0.000 0.437 202 S N -2.406 113.334 115.700 0.067 0.000 2.524 202 S HA 0.077 4.547 4.470 0.000 0.000 0.215 202 S C 1.359 176.024 174.600 0.108 0.000 0.986 202 S CA -0.275 57.962 58.200 0.062 0.000 0.911 202 S CB 0.220 63.436 63.200 0.026 0.000 0.805 202 S HN 0.457 nan 8.310 nan 0.000 0.501 203 E N 0.853 121.156 120.200 0.171 0.000 2.399 203 E HA 0.222 4.572 4.350 0.000 0.000 0.205 203 E C 0.370 177.133 176.600 0.270 0.000 0.906 203 E CA 0.356 56.906 56.400 0.249 0.000 0.998 203 E CB 1.277 31.191 29.700 0.357 0.000 1.002 203 E HN 0.532 nan 8.360 nan 0.000 0.501 204 V N -1.753 118.304 119.914 0.240 0.000 3.130 204 V HA 0.358 4.478 4.120 0.000 0.000 0.310 204 V C -0.286 175.869 176.094 0.100 0.000 1.158 204 V CA -0.849 61.573 62.300 0.204 0.000 1.029 204 V CB 2.291 34.265 31.823 0.252 0.000 1.057 204 V HN -0.193 nan 8.190 nan 0.000 0.436 205 D N -0.246 120.199 120.400 0.075 0.000 2.323 205 D HA 0.180 4.820 4.640 0.000 0.000 0.218 205 D C -0.416 175.684 176.300 -0.334 0.000 0.973 205 D CA 1.608 55.544 54.000 -0.106 0.000 0.890 205 D CB 0.452 41.227 40.800 -0.042 0.000 1.011 205 D HN 0.644 nan 8.370 nan 0.000 0.499 206 Y N -0.218 120.123 120.300 0.069 0.000 2.536 206 Y HA 0.504 5.054 4.550 0.000 0.000 0.347 206 Y C -0.216 175.691 175.900 0.011 0.000 1.000 206 Y CA -0.830 57.300 58.100 0.050 0.000 1.051 206 Y CB 2.210 40.713 38.460 0.073 0.000 1.259 206 Y HN -0.328 nan 8.280 nan 0.000 0.468 207 L N 2.729 124.022 121.223 0.116 0.000 2.362 207 L HA 0.722 5.062 4.340 0.000 0.000 0.275 207 L C -1.326 175.542 176.870 -0.004 0.000 0.998 207 L CA -1.060 53.747 54.840 -0.054 0.000 0.820 207 L CB 1.881 43.765 42.059 -0.292 0.000 1.270 207 L HN 0.351 nan 8.230 nan 0.000 0.415 208 V N 2.016 121.938 119.914 0.014 0.000 2.407 208 V HA 0.330 4.450 4.120 0.000 0.000 0.291 208 V C -0.559 175.434 176.094 -0.168 0.000 1.018 208 V CA -0.607 61.722 62.300 0.048 0.000 0.842 208 V CB 1.637 33.637 31.823 0.295 0.000 0.996 208 V HN 0.815 nan 8.190 nan 0.000 0.426 209 C N 5.773 124.811 119.300 -0.436 0.000 2.281 209 C HA 0.837 5.297 4.460 0.000 0.000 0.323 209 C C 0.281 175.024 174.990 -0.413 0.000 1.270 209 C CA -0.826 57.876 59.018 -0.527 0.000 1.559 209 C CB 0.163 27.296 27.740 -1.011 0.000 2.239 209 C HN 0.793 nan 8.230 nan 0.000 0.488 210 V N -0.193 119.600 119.914 -0.202 0.000 3.141 210 V HA 0.689 4.809 4.120 0.000 0.000 0.312 210 V C -0.925 175.161 176.094 -0.013 0.000 1.157 210 V CA -0.539 61.699 62.300 -0.103 0.000 1.041 210 V CB 1.715 33.417 31.823 -0.201 0.000 1.071 210 V HN 0.605 nan 8.190 nan 0.000 0.441 211 D N 0.488 120.915 120.400 0.046 0.000 2.339 211 D HA 0.337 4.977 4.640 0.000 0.000 0.245 211 D C 0.633 176.862 176.300 -0.118 0.000 1.115 211 D CA 0.064 54.039 54.000 -0.041 0.000 0.917 211 D CB 2.178 42.949 40.800 -0.049 0.000 1.192 211 D HN 0.472 nan 8.370 nan 0.000 0.428 212 V N 1.303 121.081 119.914 -0.227 0.000 2.878 212 V HA -0.108 4.012 4.120 0.000 0.000 0.250 212 V C 0.360 176.337 176.094 -0.194 0.000 1.075 212 V CA 0.749 62.824 62.300 -0.375 0.000 1.096 212 V CB -0.154 31.510 31.823 -0.265 0.000 0.724 212 V HN 0.505 nan 8.190 nan 0.000 0.467 213 D N 1.128 121.315 120.400 -0.356 0.000 2.801 213 D HA 0.155 4.795 4.640 0.000 0.000 0.232 213 D C 0.071 176.164 176.300 -0.345 0.000 1.128 213 D CA 0.207 53.742 54.000 -0.775 0.000 1.003 213 D CB -0.081 39.944 40.800 -1.292 0.000 1.110 213 D HN 0.270 nan 8.370 nan 0.000 0.477 214 M N 0.446 119.974 119.600 -0.121 0.000 2.716 214 M HA 0.433 4.913 4.480 0.000 0.000 0.278 214 M C -0.601 175.670 176.300 -0.048 0.000 1.281 214 M CA -0.599 54.528 55.300 -0.288 0.000 0.814 214 M CB 2.407 34.497 32.600 -0.850 0.000 1.719 214 M HN 0.238 nan 8.290 nan 0.000 0.457 215 E N 0.336 120.390 120.200 -0.243 0.000 2.343 215 E HA 0.636 4.987 4.350 0.000 0.000 0.278 215 E C -1.919 174.666 176.600 -0.026 0.000 0.910 215 E CA -0.644 55.755 56.400 -0.003 0.000 0.757 215 E CB 1.820 31.560 29.700 0.067 0.000 1.218 215 E HN 0.324 nan 8.360 nan 0.000 0.435 216 F N 1.427 121.481 119.950 0.172 0.000 2.396 216 F HA 0.427 4.954 4.527 0.000 0.000 0.343 216 F C 1.514 177.315 175.800 0.002 0.000 1.104 216 F CA -0.415 57.695 58.000 0.183 0.000 1.161 216 F CB 1.318 40.428 39.000 0.183 0.000 1.146 216 F HN 0.493 nan 8.300 nan 0.000 0.522 217 R N 0.072 120.530 120.500 -0.070 0.000 2.469 217 R HA 0.175 4.515 4.340 0.000 0.000 0.250 217 R C -0.513 175.399 176.300 -0.647 0.000 0.909 217 R CA 0.022 55.965 56.100 -0.261 0.000 1.050 217 R CB 0.591 30.807 30.300 -0.139 0.000 1.256 217 R HN 0.563 nan 8.270 nan 0.000 0.550 218 D N -1.182 118.817 120.400 -0.667 0.000 2.692 218 D HA 0.032 4.672 4.640 0.000 0.000 0.303 218 D C -1.423 174.830 176.300 -0.079 0.000 1.278 218 D CA -0.802 52.947 54.000 -0.418 0.000 0.852 218 D CB 1.059 41.780 40.800 -0.131 0.000 1.375 218 D HN -0.036 nan 8.370 nan 0.000 0.453 219 H N -0.158 118.955 119.070 0.071 0.000 3.167 219 H HA 0.283 4.839 4.556 0.000 0.000 0.306 219 H C -0.794 174.604 175.328 0.117 0.000 0.965 219 H CA 0.909 57.041 56.048 0.141 0.000 1.408 219 H CB 0.233 30.076 29.762 0.135 0.000 1.406 219 H HN -0.077 nan 8.280 nan 0.000 0.576 220 V N 6.297 125.975 119.914 -0.394 0.000 2.439 220 V HA 0.453 4.573 4.120 0.000 0.000 0.277 220 V C 0.649 176.388 176.094 -0.593 0.000 1.008 220 V CA 0.164 62.376 62.300 -0.147 0.000 0.846 220 V CB 1.194 33.230 31.823 0.357 0.000 1.031 220 V HN 1.039 nan 8.190 nan 0.000 0.441 221 G N 1.986 110.355 108.800 -0.719 0.000 3.262 221 G HA2 0.517 4.477 3.960 0.000 0.000 0.229 221 G HA3 0.517 4.477 3.960 0.000 0.000 0.229 221 G C 1.003 175.542 174.900 -0.602 0.000 1.280 221 G CA 0.227 44.940 45.100 -0.645 0.000 0.951 221 G HN 0.808 nan 8.290 nan 0.000 0.589 222 V N -0.349 119.157 119.914 -0.679 0.000 3.026 222 V HA -0.062 4.058 4.120 0.000 0.000 0.265 222 V C 2.199 177.750 176.094 -0.904 0.000 1.121 222 V CA 2.337 64.021 62.300 -1.027 0.000 1.142 222 V CB -0.713 30.305 31.823 -1.341 0.000 0.730 222 V HN 0.731 nan 8.190 nan 0.000 0.503 223 E N 2.694 122.498 120.200 -0.661 0.000 2.333 223 E HA -0.238 4.112 4.350 0.000 0.000 0.198 223 E C 1.994 178.183 176.600 -0.684 0.000 1.007 223 E CA 2.045 58.024 56.400 -0.701 0.000 0.845 223 E CB -0.636 28.324 29.700 -1.233 0.000 0.766 223 E HN 0.886 nan 8.360 nan 0.000 0.507 224 I N -1.525 118.587 120.570 -0.763 0.000 3.226 224 I HA 0.135 4.305 4.170 0.000 0.000 0.277 224 I C 0.907 176.525 176.117 -0.832 0.000 1.243 224 I CA -0.251 60.492 61.300 -0.928 0.000 1.459 224 I CB -0.111 37.215 38.000 -1.122 0.000 1.093 224 I HN -0.168 nan 8.210 nan 0.000 0.453 225 L N 2.403 123.177 121.223 -0.749 0.000 2.455 225 L HA 0.306 4.647 4.340 0.000 0.000 0.272 225 L C 0.276 176.981 176.870 -0.275 0.000 1.174 225 L CA 0.595 55.015 54.840 -0.699 0.000 0.869 225 L CB 0.459 41.747 42.059 -1.286 0.000 1.130 225 L HN 0.301 nan 8.230 nan 0.000 0.474 226 T N 2.423 116.983 114.554 0.010 0.000 2.686 226 T HA 0.251 4.601 4.350 0.000 0.000 0.308 226 T C -2.335 172.604 174.700 0.399 0.000 1.667 226 T CA -0.731 61.510 62.100 0.234 0.000 0.987 226 T CB 1.542 70.499 68.868 0.148 0.000 1.652 226 T HN 0.168 nan 8.240 nan 0.000 0.496 227 P HA 0.125 nan 4.420 nan 0.000 0.215 227 P C -0.317 177.100 177.300 0.196 0.000 1.153 227 P CA 0.773 64.014 63.100 0.236 0.000 0.853 227 P CB 0.173 31.969 31.700 0.159 0.000 0.788 228 L N -1.287 120.050 121.223 0.190 0.000 2.562 228 L HA 0.492 4.832 4.340 0.000 0.000 0.266 228 L C -1.501 175.465 176.870 0.160 0.000 0.949 228 L CA -1.191 53.717 54.840 0.113 0.000 0.879 228 L CB 0.957 43.066 42.059 0.083 0.000 1.278 228 L HN -0.149 nan 8.230 nan 0.000 0.404 229 F N 2.427 122.398 119.950 0.035 0.000 2.588 229 F HA 1.028 5.555 4.527 0.000 0.000 0.314 229 F C -0.051 175.718 175.800 -0.052 0.000 1.069 229 F CA -0.593 57.388 58.000 -0.031 0.000 0.931 229 F CB 1.668 40.603 39.000 -0.109 0.000 1.260 229 F HN 0.621 nan 8.300 nan 0.000 0.465 230 G N 0.294 109.165 108.800 0.119 0.000 2.569 230 G HA2 0.616 4.576 3.960 0.000 0.000 0.300 230 G HA3 0.616 4.576 3.960 0.000 0.000 0.300 230 G C -1.778 173.246 174.900 0.206 0.000 1.269 230 G CA -1.099 44.006 45.100 0.009 0.000 0.959 230 G HN 0.770 nan 8.290 nan 0.000 0.478 231 T N 1.047 115.739 114.554 0.231 0.000 2.841 231 T HA 0.422 4.773 4.350 0.000 0.000 0.283 231 T C 0.167 174.972 174.700 0.174 0.000 1.000 231 T CA -0.359 61.797 62.100 0.093 0.000 0.977 231 T CB 1.375 70.235 68.868 -0.014 0.000 0.979 231 T HN 0.331 nan 8.240 nan 0.000 0.446 232 L N 3.286 124.532 121.223 0.038 0.000 2.477 232 L HA 0.185 4.525 4.340 0.000 0.000 0.272 232 L C 0.848 177.844 176.870 0.210 0.000 1.157 232 L CA -0.428 54.448 54.840 0.059 0.000 0.889 232 L CB -0.102 41.935 42.059 -0.036 0.000 1.158 232 L HN 0.719 nan 8.230 nan 0.000 0.473 233 H N 6.459 125.653 119.070 0.206 0.000 3.070 233 H HA 0.012 4.568 4.556 0.000 0.000 0.313 233 H C -1.348 174.197 175.328 0.362 0.000 0.997 233 H CA -0.918 55.307 56.048 0.296 0.000 1.438 233 H CB 1.023 31.053 29.762 0.447 0.000 1.455 233 H HN 0.358 nan 8.280 nan 0.000 0.575 234 P HA -0.094 nan 4.420 nan 0.000 0.225 234 P C 0.929 178.405 177.300 0.292 0.000 1.148 234 P CA 1.428 64.709 63.100 0.302 0.000 0.779 234 P CB 0.269 31.837 31.700 -0.220 0.000 0.780 235 G N -2.191 106.864 108.800 0.424 0.000 3.088 235 G HA2 0.080 4.040 3.960 0.000 0.000 0.217 235 G HA3 0.080 4.040 3.960 0.000 0.000 0.217 235 G C 0.497 175.062 174.900 -0.558 0.000 1.159 235 G CA -0.009 45.033 45.100 -0.097 0.000 0.760 235 G HN 0.175 nan 8.290 nan 0.000 0.550 236 F N -1.007 119.019 119.950 0.128 0.000 2.899 236 F HA 0.185 4.712 4.527 0.000 0.000 0.337 236 F C 1.614 177.545 175.800 0.219 0.000 1.129 236 F CA -1.380 56.665 58.000 0.076 0.000 1.128 236 F CB -0.210 38.772 39.000 -0.030 0.000 1.154 236 F HN 0.208 nan 8.300 nan 0.000 0.531 237 Y N -0.462 120.071 120.300 0.388 0.000 2.384 237 Y HA 0.105 4.655 4.550 0.000 0.000 0.289 237 Y C 1.761 177.881 175.900 0.368 0.000 1.152 237 Y CA 1.335 59.661 58.100 0.376 0.000 1.258 237 Y CB -1.041 37.625 38.460 0.343 0.000 0.979 237 Y HN 0.016 nan 8.280 nan 0.000 0.549 238 G N -0.224 108.463 108.800 -0.187 0.000 3.277 238 G HA2 0.200 4.160 3.960 0.000 0.000 0.243 238 G HA3 0.200 4.160 3.960 0.000 0.000 0.243 238 G C -0.099 174.808 174.900 0.011 0.000 1.107 238 G CA -0.101 44.961 45.100 -0.064 0.000 0.771 238 G HN 0.277 nan 8.290 nan 0.000 0.544 239 S N 0.442 116.202 115.700 0.100 0.000 2.632 239 S HA 0.512 4.982 4.470 0.000 0.000 0.271 239 S C 0.646 175.181 174.600 -0.109 0.000 1.260 239 S CA -0.476 57.749 58.200 0.043 0.000 1.010 239 S CB 1.457 64.760 63.200 0.173 0.000 0.965 239 S HN 0.488 nan 8.310 nan 0.000 0.534 240 S N 1.046 116.587 115.700 -0.265 0.000 2.610 240 S HA 0.243 4.713 4.470 0.000 0.000 0.273 240 S C 1.250 175.308 174.600 -0.903 0.000 1.274 240 S CA -0.871 57.092 58.200 -0.396 0.000 1.023 240 S CB 0.662 63.723 63.200 -0.232 0.000 0.962 240 S HN 0.797 nan 8.310 nan 0.000 0.523 241 R N 0.993 120.945 120.500 -0.912 0.000 2.117 241 R HA -0.166 4.174 4.340 0.000 0.000 0.243 241 R C 1.173 177.097 176.300 -0.627 0.000 1.143 241 R CA 1.838 57.289 56.100 -1.081 0.000 0.968 241 R CB -0.802 29.318 30.300 -0.299 0.000 0.863 241 R HN 0.642 nan 8.270 nan 0.000 0.444 242 E N 1.200 121.184 120.200 -0.360 0.000 2.204 242 E HA -0.086 4.264 4.350 0.000 0.000 0.195 242 E C 1.902 178.393 176.600 -0.182 0.000 0.990 242 E CA 1.520 57.807 56.400 -0.189 0.000 0.821 242 E CB -0.111 29.516 29.700 -0.121 0.000 0.750 242 E HN 0.571 nan 8.360 nan 0.000 0.477 243 A N 0.059 122.722 122.820 -0.262 0.000 2.123 243 A HA 0.095 4.415 4.320 0.000 0.000 0.214 243 A C 0.499 178.053 177.584 -0.050 0.000 1.152 243 A CA -0.257 51.707 52.037 -0.122 0.000 0.728 243 A CB -0.328 18.622 19.000 -0.084 0.000 0.814 243 A HN 0.167 nan 8.150 nan 0.000 0.464 244 F N 1.240 121.010 119.950 -0.301 0.000 2.607 244 F HA 0.043 4.570 4.527 0.000 0.000 0.374 244 F C 1.542 176.925 175.800 -0.694 0.000 1.104 244 F CA 0.396 57.966 58.000 -0.717 0.000 1.296 244 F CB 0.730 39.097 39.000 -1.055 0.000 1.085 244 F HN 0.162 nan 8.300 nan 0.000 0.584 245 T N 1.140 115.202 114.554 -0.819 0.000 3.467 245 T HA 0.198 4.548 4.350 0.000 0.000 0.232 245 T C -0.114 174.626 174.700 0.068 0.000 0.876 245 T CA -0.369 61.535 62.100 -0.327 0.000 0.939 245 T CB -1.145 67.556 68.868 -0.278 0.000 1.165 245 T HN 0.365 nan 8.240 nan 0.000 0.615 246 Y N 0.735 121.119 120.300 0.140 0.000 2.335 246 Y HA 0.284 4.834 4.550 0.000 0.000 0.348 246 Y C 1.144 177.122 175.900 0.130 0.000 1.280 246 Y CA -1.355 56.863 58.100 0.197 0.000 1.504 246 Y CB 0.477 39.018 38.460 0.136 0.000 1.366 246 Y HN 0.239 nan 8.280 nan 0.000 0.621 247 E N 1.100 121.457 120.200 0.261 0.000 2.290 247 E HA 0.072 4.422 4.350 0.000 0.000 0.277 247 E C -0.108 176.620 176.600 0.214 0.000 1.035 247 E CA -0.190 56.300 56.400 0.150 0.000 0.873 247 E CB 0.581 30.309 29.700 0.047 0.000 1.029 247 E HN 0.374 nan 8.360 nan 0.000 0.419 248 R N 3.740 124.367 120.500 0.212 0.000 2.362 248 R HA 0.199 4.539 4.340 0.000 0.000 0.227 248 R C -0.064 176.414 176.300 0.296 0.000 0.905 248 R CA -0.011 56.268 56.100 0.299 0.000 1.067 248 R CB 0.046 30.460 30.300 0.190 0.000 1.078 248 R HN 0.394 nan 8.270 nan 0.000 0.516 249 R N 1.403 121.992 120.500 0.147 0.000 2.234 249 R HA 0.178 4.518 4.340 0.000 0.000 0.324 249 R C -1.742 174.404 176.300 -0.255 0.000 1.054 249 R CA -1.688 54.383 56.100 -0.049 0.000 0.912 249 R CB 0.845 31.122 30.300 -0.037 0.000 1.030 249 R HN -0.186 nan 8.270 nan 0.000 0.455 250 P HA -0.169 nan 4.420 nan 0.000 0.221 250 P C 0.448 177.532 177.300 -0.359 0.000 1.145 250 P CA 1.065 63.577 63.100 -0.979 0.000 0.795 250 P CB 0.361 31.589 31.700 -0.788 0.000 0.775 251 Q N -1.230 118.444 119.800 -0.209 0.000 2.436 251 Q HA 0.030 4.370 4.340 0.000 0.000 0.209 251 Q C 0.901 176.875 176.000 -0.044 0.000 0.965 251 Q CA 0.540 56.282 55.803 -0.101 0.000 0.910 251 Q CB -0.445 28.247 28.738 -0.076 0.000 0.980 251 Q HN 0.111 nan 8.270 nan 0.000 0.491 252 S N -0.386 115.300 115.700 -0.024 0.000 2.541 252 S HA 0.124 4.594 4.470 0.000 0.000 0.283 252 S C 0.739 175.377 174.600 0.064 0.000 1.196 252 S CA -0.678 57.540 58.200 0.029 0.000 1.062 252 S CB 0.896 64.110 63.200 0.023 0.000 1.009 252 S HN 0.053 nan 8.310 nan 0.000 0.502 253 Q N 2.671 122.519 119.800 0.080 0.000 2.364 253 Q HA 0.039 4.379 4.340 0.000 0.000 0.207 253 Q C 1.719 177.742 176.000 0.037 0.000 0.970 253 Q CA 1.212 57.069 55.803 0.091 0.000 0.888 253 Q CB -0.490 28.332 28.738 0.140 0.000 0.951 253 Q HN 0.780 nan 8.270 nan 0.000 0.469 254 A N -0.268 122.493 122.820 -0.099 0.000 2.275 254 A HA -0.017 4.304 4.320 0.000 0.000 0.212 254 A C 0.320 177.850 177.584 -0.090 0.000 1.201 254 A CA -0.494 51.396 52.037 -0.246 0.000 0.843 254 A CB -0.448 18.155 19.000 -0.661 0.000 0.873 254 A HN 0.273 nan 8.150 nan 0.000 0.492 255 Y N 1.016 121.252 120.300 -0.108 0.000 2.805 255 Y HA 0.261 4.811 4.550 0.000 0.000 0.331 255 Y C -0.342 175.511 175.900 -0.078 0.000 1.241 255 Y CA -0.036 58.025 58.100 -0.065 0.000 1.546 255 Y CB -0.108 38.328 38.460 -0.040 0.000 1.248 255 Y HN 0.227 nan 8.280 nan 0.000 0.559 256 I N 9.726 129.908 120.570 -0.647 0.000 2.500 256 I HA 0.274 4.444 4.170 0.000 0.000 0.286 256 I C -2.338 173.414 176.117 -0.609 0.000 1.063 256 I CA -2.204 58.697 61.300 -0.666 0.000 1.062 256 I CB 2.171 39.849 38.000 -0.537 0.000 1.223 256 I HN 0.500 nan 8.210 nan 0.000 0.435 257 P HA 0.097 nan 4.420 nan 0.000 0.272 257 P C 0.071 177.352 177.300 -0.031 0.000 1.240 257 P CA -0.389 62.560 63.100 -0.251 0.000 0.791 257 P CB 1.102 32.712 31.700 -0.150 0.000 0.978 258 K N 1.076 121.498 120.400 0.037 0.000 2.281 258 K HA -0.133 4.187 4.320 0.000 0.000 0.203 258 K C 0.957 177.569 176.600 0.021 0.000 1.046 258 K CA 1.511 57.822 56.287 0.041 0.000 0.938 258 K CB -0.712 31.806 32.500 0.031 0.000 0.737 258 K HN 0.607 nan 8.250 nan 0.000 0.458 259 D N -0.178 120.229 120.400 0.011 0.000 2.342 259 D HA 0.035 4.675 4.640 0.000 0.000 0.221 259 D C -0.022 176.281 176.300 0.006 0.000 1.101 259 D CA -0.053 53.949 54.000 0.003 0.000 0.837 259 D CB 0.064 40.864 40.800 0.001 0.000 0.938 259 D HN 0.090 nan 8.370 nan 0.000 0.508 260 E N -0.444 119.767 120.200 0.019 0.000 2.320 260 E HA 0.644 4.994 4.350 0.000 0.000 0.264 260 E C -0.363 176.317 176.600 0.133 0.000 0.923 260 E CA -1.213 55.197 56.400 0.017 0.000 0.796 260 E CB 2.222 31.880 29.700 -0.071 0.000 1.262 260 E HN 0.185 nan 8.360 nan 0.000 0.428 261 G N 1.510 110.382 108.800 0.121 0.000 2.841 261 G HA2 -0.093 3.867 3.960 0.000 0.000 0.684 261 G HA3 -0.093 3.867 3.960 0.000 0.000 0.684 261 G C -0.587 174.450 174.900 0.228 0.000 1.273 261 G CA -0.654 44.623 45.100 0.295 0.000 0.811 261 G HN 0.521 nan 8.290 nan 0.000 0.631 262 D N 0.158 120.654 120.400 0.161 0.000 2.652 262 D HA 0.293 4.933 4.640 0.000 0.000 0.261 262 D C 0.726 176.768 176.300 -0.429 0.000 1.024 262 D CA 1.299 55.200 54.000 -0.165 0.000 0.958 262 D CB 0.329 41.107 40.800 -0.037 0.000 1.113 262 D HN 0.348 nan 8.370 nan 0.000 0.471 263 F N -1.278 118.751 119.950 0.133 0.000 2.692 263 F HA 0.346 4.873 4.527 0.000 0.000 0.320 263 F C -0.959 174.384 175.800 -0.761 0.000 1.123 263 F CA -1.349 56.492 58.000 -0.264 0.000 0.961 263 F CB 1.499 40.222 39.000 -0.462 0.000 1.383 263 F HN -0.294 nan 8.300 nan 0.000 0.483 264 Y N 1.780 121.504 120.300 -0.961 0.000 2.417 264 Y HA 0.493 5.043 4.550 0.000 0.000 0.336 264 Y C -1.265 174.424 175.900 -0.353 0.000 0.961 264 Y CA -1.188 56.410 58.100 -0.836 0.000 1.215 264 Y CB 0.150 37.865 38.460 -1.241 0.000 1.120 264 Y HN 0.376 nan 8.280 nan 0.000 0.499 265 Y N 5.119 125.191 120.300 -0.381 0.000 2.335 265 Y HA 0.407 4.957 4.550 0.000 0.000 0.323 265 Y C -0.128 175.652 175.900 -0.199 0.000 1.224 265 Y CA -0.779 57.224 58.100 -0.162 0.000 1.241 265 Y CB 0.771 39.183 38.460 -0.080 0.000 1.235 265 Y HN 0.410 nan 8.280 nan 0.000 0.492 266 L N 1.191 122.532 121.223 0.197 0.000 2.418 266 L HA 0.290 4.630 4.340 0.000 0.000 0.265 266 L C 1.436 178.410 176.870 0.174 0.000 1.143 266 L CA 0.242 55.197 54.840 0.191 0.000 0.809 266 L CB 0.726 42.888 42.059 0.172 0.000 1.124 266 L HN 0.991 nan 8.230 nan 0.000 0.456 267 G N 0.588 109.483 108.800 0.158 0.000 2.683 267 G HA2 -0.029 3.931 3.960 0.000 0.000 0.213 267 G HA3 -0.029 3.931 3.960 0.000 0.000 0.213 267 G C 1.179 176.247 174.900 0.280 0.000 1.142 267 G CA 0.489 45.688 45.100 0.165 0.000 0.793 267 G HN 0.838 nan 8.290 nan 0.000 0.534 268 G N -0.530 108.415 108.800 0.241 0.000 3.026 268 G HA2 0.310 4.270 3.960 0.000 0.000 0.208 268 G HA3 0.310 4.270 3.960 0.000 0.000 0.208 268 G C -0.237 174.869 174.900 0.344 0.000 1.169 268 G CA -0.314 44.927 45.100 0.234 0.000 0.788 268 G HN 0.324 nan 8.290 nan 0.000 0.533 269 F N 0.999 121.088 119.950 0.232 0.000 3.395 269 F HA 0.443 4.970 4.527 0.000 0.000 0.382 269 F C -1.460 174.481 175.800 0.236 0.000 1.264 269 F CA -1.667 56.448 58.000 0.193 0.000 1.277 269 F CB 0.760 39.917 39.000 0.261 0.000 1.780 269 F HN 0.045 nan 8.300 nan 0.000 0.691 270 F N 2.989 123.148 119.950 0.349 0.000 2.715 270 F HA 1.032 5.559 4.527 0.000 0.000 0.318 270 F C -0.417 175.030 175.800 -0.588 0.000 1.141 270 F CA -0.581 57.286 58.000 -0.222 0.000 0.950 270 F CB 1.577 40.435 39.000 -0.236 0.000 1.374 270 F HN 0.506 nan 8.300 nan 0.000 0.477 271 G N -0.929 107.147 108.800 -1.206 0.000 2.335 271 G HA2 0.672 4.632 3.960 0.000 0.000 0.291 271 G HA3 0.672 4.632 3.960 0.000 0.000 0.291 271 G C -0.756 173.757 174.900 -0.645 0.000 1.261 271 G CA 0.110 44.680 45.100 -0.885 0.000 0.871 271 G HN 2.253 nan 8.290 nan 0.000 0.491 272 G N -1.274 107.492 108.800 -0.056 0.000 2.332 272 G HA2 0.575 4.535 3.960 0.000 0.000 0.265 272 G HA3 0.575 4.535 3.960 0.000 0.000 0.265 272 G C 0.184 175.258 174.900 0.290 0.000 1.329 272 G CA 0.726 45.962 45.100 0.226 0.000 0.949 272 G HN 2.236 nan 8.290 nan 0.000 0.476 273 S N -0.534 115.271 115.700 0.175 0.000 2.584 273 S HA 0.393 4.863 4.470 0.000 0.000 0.270 273 S C 1.634 176.198 174.600 -0.059 0.000 1.346 273 S CA 0.291 58.449 58.200 -0.072 0.000 1.018 273 S CB 1.477 64.613 63.200 -0.107 0.000 0.899 273 S HN 1.448 nan 8.310 nan 0.000 0.542 274 V N 1.887 121.739 119.914 -0.103 0.000 2.332 274 V HA -0.231 3.889 4.120 0.000 0.000 0.248 274 V C 2.923 178.991 176.094 -0.043 0.000 1.055 274 V CA 2.382 64.636 62.300 -0.076 0.000 1.038 274 V CB -1.346 30.455 31.823 -0.037 0.000 0.651 274 V HN 1.023 nan 8.190 nan 0.000 0.450 275 Q N -0.327 119.452 119.800 -0.036 0.000 2.061 275 Q HA -0.247 4.093 4.340 0.000 0.000 0.204 275 Q C 2.295 178.284 176.000 -0.018 0.000 0.984 275 Q CA 1.879 57.671 55.803 -0.018 0.000 0.846 275 Q CB -0.063 28.666 28.738 -0.015 0.000 0.902 275 Q HN 0.600 nan 8.270 nan 0.000 0.421 276 E N -0.277 119.915 120.200 -0.013 0.000 2.106 276 E HA -0.114 4.236 4.350 0.000 0.000 0.192 276 E C 2.148 178.720 176.600 -0.047 0.000 0.984 276 E CA 0.944 57.341 56.400 -0.005 0.000 0.806 276 E CB -0.118 29.600 29.700 0.030 0.000 0.750 276 E HN 0.256 nan 8.360 nan 0.000 0.458 277 V N 1.642 121.528 119.914 -0.047 0.000 2.358 277 V HA -0.248 3.872 4.120 0.000 0.000 0.246 277 V C 2.361 178.408 176.094 -0.080 0.000 1.047 277 V CA 1.661 63.930 62.300 -0.051 0.000 1.035 277 V CB -0.458 31.331 31.823 -0.058 0.000 0.658 277 V HN 0.262 nan 8.190 nan 0.000 0.452 278 Q N -0.510 119.253 119.800 -0.061 0.000 2.167 278 Q HA -0.162 4.179 4.340 0.000 0.000 0.202 278 Q C 2.460 178.405 176.000 -0.090 0.000 0.970 278 Q CA 1.209 56.984 55.803 -0.046 0.000 0.855 278 Q CB -0.175 28.565 28.738 0.003 0.000 0.911 278 Q HN 0.575 nan 8.270 nan 0.000 0.438 279 R N 0.496 120.935 120.500 -0.101 0.000 2.075 279 R HA -0.086 4.254 4.340 0.000 0.000 0.232 279 R C 2.354 178.465 176.300 -0.314 0.000 1.126 279 R CA 0.922 56.950 56.100 -0.119 0.000 0.963 279 R CB -0.297 29.977 30.300 -0.044 0.000 0.858 279 R HN 0.238 nan 8.270 nan 0.000 0.435 280 L N 0.782 121.700 121.223 -0.508 0.000 1.994 280 L HA -0.182 4.158 4.340 0.000 0.000 0.208 280 L C 2.400 178.868 176.870 -0.669 0.000 1.071 280 L CA 2.093 56.292 54.840 -1.069 0.000 0.745 280 L CB -0.534 40.987 42.059 -0.898 0.000 0.892 280 L HN 0.330 nan 8.230 nan 0.000 0.431 281 T N -2.817 111.516 114.554 -0.368 0.000 2.867 281 T HA -0.259 4.091 4.350 0.000 0.000 0.268 281 T C 1.967 176.574 174.700 -0.156 0.000 1.057 281 T CA 1.335 63.295 62.100 -0.234 0.000 1.136 281 T CB -0.445 68.354 68.868 -0.115 0.000 0.874 281 T HN 0.387 nan 8.240 nan 0.000 0.466 282 R N 1.201 121.620 120.500 -0.135 0.000 2.075 282 R HA 0.164 4.504 4.340 0.000 0.000 0.232 282 R C 2.712 178.989 176.300 -0.038 0.000 1.126 282 R CA 1.188 57.263 56.100 -0.042 0.000 0.963 282 R CB -0.716 29.564 30.300 -0.033 0.000 0.858 282 R HN 0.466 nan 8.270 nan 0.000 0.435 283 A N 0.306 123.050 122.820 -0.127 0.000 1.898 283 A HA -0.199 4.122 4.320 0.000 0.000 0.216 283 A C 2.474 180.011 177.584 -0.080 0.000 1.181 283 A CA 1.477 53.472 52.037 -0.070 0.000 0.620 283 A CB -1.229 17.753 19.000 -0.031 0.000 0.819 283 A HN 0.632 nan 8.150 nan 0.000 0.442 284 C N -1.030 118.170 119.300 -0.166 0.000 2.429 284 C HA -0.136 4.324 4.460 0.000 0.000 0.277 284 C C 2.691 177.577 174.990 -0.173 0.000 1.262 284 C CA 1.651 60.572 59.018 -0.161 0.000 1.733 284 C CB -1.372 26.241 27.740 -0.212 0.000 2.010 284 C HN 0.808 nan 8.230 nan 0.000 0.483 285 H N 0.638 119.593 119.070 -0.192 0.000 2.319 285 H HA -0.139 4.417 4.556 0.000 0.000 0.299 285 H C 2.224 177.470 175.328 -0.136 0.000 1.092 285 H CA 2.532 58.482 56.048 -0.163 0.000 1.302 285 H CB -0.492 29.196 29.762 -0.123 0.000 1.373 285 H HN 0.629 nan 8.280 nan 0.000 0.497 286 Q N -0.368 119.261 119.800 -0.285 0.000 2.079 286 Q HA -0.057 4.284 4.340 0.000 0.000 0.200 286 Q C 2.591 178.466 176.000 -0.208 0.000 0.974 286 Q CA 1.090 56.718 55.803 -0.291 0.000 0.840 286 Q CB -0.119 28.550 28.738 -0.116 0.000 0.898 286 Q HN 0.620 nan 8.270 nan 0.000 0.430 287 A N 0.919 123.653 122.820 -0.143 0.000 1.933 287 A HA -0.158 4.162 4.320 0.000 0.000 0.218 287 A C 2.059 179.549 177.584 -0.156 0.000 1.175 287 A CA 1.281 53.281 52.037 -0.062 0.000 0.628 287 A CB -0.438 18.621 19.000 0.099 0.000 0.814 287 A HN 0.275 nan 8.150 nan 0.000 0.444 288 M N -1.298 118.068 119.600 -0.389 0.000 2.229 288 M HA -0.071 4.409 4.480 0.000 0.000 0.264 288 M C 2.299 178.484 176.300 -0.192 0.000 1.063 288 M CA 1.296 56.370 55.300 -0.376 0.000 1.114 288 M CB -0.434 31.910 32.600 -0.427 0.000 1.387 288 M HN 0.419 nan 8.290 nan 0.000 0.420 289 M N -0.483 118.973 119.600 -0.239 0.000 2.175 289 M HA -0.152 4.328 4.480 0.000 0.000 0.264 289 M C 2.156 178.390 176.300 -0.110 0.000 1.063 289 M CA 1.173 56.358 55.300 -0.191 0.000 1.119 289 M CB -0.408 32.018 32.600 -0.290 0.000 1.377 289 M HN 0.103 nan 8.290 nan 0.000 0.415 290 V N 0.388 120.246 119.914 -0.095 0.000 2.343 290 V HA -0.270 3.850 4.120 0.000 0.000 0.247 290 V C 1.660 177.745 176.094 -0.016 0.000 1.051 290 V CA 1.946 64.219 62.300 -0.044 0.000 1.036 290 V CB -0.708 31.101 31.823 -0.024 0.000 0.654 290 V HN 0.373 nan 8.190 nan 0.000 0.451 291 D N -0.550 119.853 120.400 0.006 0.000 2.097 291 D HA -0.201 4.440 4.640 0.000 0.000 0.195 291 D C 2.215 178.522 176.300 0.012 0.000 0.989 291 D CA 1.487 55.510 54.000 0.037 0.000 0.827 291 D CB -0.230 40.635 40.800 0.108 0.000 0.966 291 D HN 0.508 nan 8.370 nan 0.000 0.456 292 Q N 0.087 119.882 119.800 -0.008 0.000 2.061 292 Q HA -0.191 4.149 4.340 0.000 0.000 0.204 292 Q C 2.010 178.002 176.000 -0.013 0.000 0.984 292 Q CA 1.764 57.560 55.803 -0.012 0.000 0.846 292 Q CB -0.128 28.593 28.738 -0.028 0.000 0.902 292 Q HN 0.239 nan 8.270 nan 0.000 0.421 293 A N 1.053 123.860 122.820 -0.021 0.000 1.933 293 A HA -0.155 4.165 4.320 0.000 0.000 0.218 293 A C 1.541 179.118 177.584 -0.013 0.000 1.175 293 A CA 1.537 53.563 52.037 -0.019 0.000 0.628 293 A CB -0.405 18.580 19.000 -0.024 0.000 0.814 293 A HN 0.455 nan 8.150 nan 0.000 0.444 294 N N -0.264 118.430 118.700 -0.009 0.000 2.370 294 N HA 0.149 4.889 4.740 0.000 0.000 0.198 294 N C 0.938 176.444 175.510 -0.007 0.000 1.156 294 N CA 0.865 53.910 53.050 -0.008 0.000 0.839 294 N CB 0.100 38.583 38.487 -0.007 0.000 0.989 294 N HN 0.603 nan 8.380 nan 0.000 0.468 295 G N 1.488 110.285 108.800 -0.005 0.000 2.273 295 G HA2 -0.277 3.683 3.960 0.000 0.000 0.280 295 G HA3 -0.277 3.683 3.960 0.000 0.000 0.280 295 G C -0.072 174.828 174.900 0.001 0.000 1.047 295 G CA 0.339 45.437 45.100 -0.003 0.000 0.869 295 G HN 0.455 nan 8.290 nan 0.000 0.502 296 I N -1.178 119.398 120.570 0.009 0.000 2.769 296 I HA 0.721 4.891 4.170 0.000 0.000 0.298 296 I C -1.139 175.001 176.117 0.039 0.000 1.128 296 I CA -1.358 59.951 61.300 0.014 0.000 1.031 296 I CB 2.127 40.133 38.000 0.008 0.000 1.235 296 I HN 0.055 nan 8.210 nan 0.000 0.423 297 E N 5.692 125.916 120.200 0.040 0.000 2.218 297 E HA 0.620 4.970 4.350 0.000 0.000 0.263 297 E C -0.814 175.806 176.600 0.035 0.000 0.879 297 E CA -0.552 55.896 56.400 0.081 0.000 0.762 297 E CB 1.837 31.599 29.700 0.103 0.000 1.166 297 E HN 0.686 nan 8.360 nan 0.000 0.415 298 A N 3.837 126.702 122.820 0.074 0.000 2.561 298 A HA 0.029 4.349 4.320 0.000 0.000 0.234 298 A C 1.513 178.969 177.584 -0.212 0.000 1.055 298 A CA 0.454 52.470 52.037 -0.034 0.000 0.756 298 A CB 0.425 19.406 19.000 -0.032 0.000 0.986 298 A HN 0.869 nan 8.150 nan 0.000 0.505 299 V N 2.127 121.902 119.914 -0.232 0.000 2.313 299 V HA -0.234 3.886 4.120 0.000 0.000 0.253 299 V C 1.131 176.719 176.094 -0.843 0.000 1.070 299 V CA 2.384 64.405 62.300 -0.465 0.000 1.057 299 V CB -0.379 31.251 31.823 -0.322 0.000 0.653 299 V HN 0.880 nan 8.190 nan 0.000 0.450 300 W N -0.321 120.833 121.300 -0.244 0.000 2.357 300 W HA 0.409 5.069 4.660 0.000 0.000 0.386 300 W C 1.132 177.570 176.519 -0.135 0.000 0.889 300 W CA -0.126 57.095 57.345 -0.208 0.000 2.425 300 W CB 0.012 29.489 29.460 0.029 0.000 1.244 300 W HN 0.430 nan 8.180 nan 0.000 0.646 301 H N -0.822 118.365 119.070 0.196 0.000 1.452 301 H HA -0.324 4.232 4.556 0.000 0.000 0.090 301 H C 1.227 176.715 175.328 0.267 0.000 0.968 301 H CA 1.527 57.690 56.048 0.191 0.000 1.901 301 H CB -1.283 28.553 29.762 0.123 0.000 2.257 301 H HN 0.097 nan 8.280 nan 0.000 0.961 302 D N 1.407 122.004 120.400 0.329 0.000 2.158 302 D HA -0.148 4.493 4.640 0.000 0.000 0.197 302 D C 1.995 178.385 176.300 0.150 0.000 0.995 302 D CA 1.674 55.780 54.000 0.178 0.000 0.846 302 D CB -0.393 40.437 40.800 0.051 0.000 0.941 302 D HN 0.555 nan 8.370 nan 0.000 0.456 303 E N 0.690 120.996 120.200 0.177 0.000 2.153 303 E HA -0.129 4.221 4.350 0.000 0.000 0.194 303 E C 1.941 178.589 176.600 0.081 0.000 0.988 303 E CA 0.876 57.341 56.400 0.109 0.000 0.811 303 E CB 0.208 30.010 29.700 0.170 0.000 0.746 303 E HN 0.001 nan 8.360 nan 0.000 0.466 304 S N -0.294 115.499 115.700 0.154 0.000 2.368 304 S HA -0.140 4.330 4.470 0.000 0.000 0.224 304 S C 1.576 176.125 174.600 -0.085 0.000 1.029 304 S CA 1.326 59.564 58.200 0.063 0.000 0.988 304 S CB -0.347 62.863 63.200 0.017 0.000 0.838 304 S HN 0.463 nan 8.310 nan 0.000 0.462 305 H N 0.679 119.757 119.070 0.013 0.000 2.428 305 H HA 0.099 4.655 4.556 0.000 0.000 0.296 305 H C 2.004 177.301 175.328 -0.053 0.000 1.062 305 H CA 1.005 57.042 56.048 -0.019 0.000 1.350 305 H CB -0.276 29.469 29.762 -0.029 0.000 1.403 305 H HN 0.176 nan 8.280 nan 0.000 0.533 306 L N 0.674 121.896 121.223 -0.002 0.000 2.046 306 L HA -0.166 4.174 4.340 0.000 0.000 0.208 306 L C 1.690 178.521 176.870 -0.066 0.000 1.077 306 L CA 1.714 56.479 54.840 -0.125 0.000 0.747 306 L CB -0.589 41.335 42.059 -0.225 0.000 0.896 306 L HN 0.254 nan 8.230 nan 0.000 0.432 307 N N -0.177 118.486 118.700 -0.061 0.000 2.166 307 N HA -0.218 4.522 4.740 0.000 0.000 0.186 307 N C 1.833 177.279 175.510 -0.107 0.000 1.019 307 N CA 1.313 54.339 53.050 -0.040 0.000 0.856 307 N CB -0.049 38.383 38.487 -0.092 0.000 0.993 307 N HN 0.290 nan 8.380 nan 0.000 0.426 308 K N 0.795 121.121 120.400 -0.125 0.000 2.057 308 K HA -0.133 4.187 4.320 0.000 0.000 0.206 308 K C 1.976 178.554 176.600 -0.036 0.000 1.050 308 K CA 1.014 57.219 56.287 -0.135 0.000 0.935 308 K CB -0.744 31.692 32.500 -0.105 0.000 0.715 308 K HN 0.157 nan 8.250 nan 0.000 0.439 309 Y N 0.724 120.979 120.300 -0.075 0.000 2.145 309 Y HA -0.109 4.441 4.550 0.000 0.000 0.286 309 Y C 1.579 177.484 175.900 0.007 0.000 1.145 309 Y CA 1.887 59.980 58.100 -0.013 0.000 1.148 309 Y CB -0.070 38.310 38.460 -0.133 0.000 0.981 309 Y HN 0.008 nan 8.280 nan 0.000 0.507 310 L N -0.379 120.846 121.223 0.004 0.000 2.376 310 L HA -0.141 4.199 4.340 0.000 0.000 0.219 310 L C 2.158 178.960 176.870 -0.113 0.000 1.133 310 L CA 0.467 55.231 54.840 -0.127 0.000 0.816 310 L CB -0.448 41.379 42.059 -0.387 0.000 0.933 310 L HN 0.342 nan 8.230 nan 0.000 0.449 311 L N -0.307 120.856 121.223 -0.099 0.000 2.072 311 L HA -0.076 4.264 4.340 0.000 0.000 0.205 311 L C 2.593 179.304 176.870 -0.265 0.000 1.079 311 L CA 1.606 56.359 54.840 -0.145 0.000 0.752 311 L CB -0.381 41.569 42.059 -0.182 0.000 0.906 311 L HN 0.054 nan 8.230 nan 0.000 0.436 312 R N -0.751 119.566 120.500 -0.305 0.000 2.200 312 R HA 0.114 4.455 4.340 0.000 0.000 0.208 312 R C -0.044 175.820 176.300 -0.727 0.000 1.033 312 R CA 0.431 56.246 56.100 -0.474 0.000 1.000 312 R CB -0.745 29.262 30.300 -0.487 0.000 0.906 312 R HN 0.515 nan 8.270 nan 0.000 0.462 313 H N 0.651 119.420 119.070 -0.502 0.000 2.791 313 H HA 0.246 4.802 4.556 0.000 0.000 0.272 313 H C -0.525 174.564 175.328 -0.398 0.000 1.188 313 H CA -0.724 55.034 56.048 -0.483 0.000 1.436 313 H CB 0.801 30.130 29.762 -0.722 0.000 1.467 313 H HN -0.347 nan 8.280 nan 0.000 0.500 314 K N 3.810 123.976 120.400 -0.389 0.000 2.484 314 K HA 0.066 4.386 4.320 0.000 0.000 0.280 314 K C -2.314 174.191 176.600 -0.159 0.000 1.013 314 K CA -1.391 54.558 56.287 -0.563 0.000 1.029 314 K CB 0.156 31.860 32.500 -1.326 0.000 0.902 314 K HN 0.463 nan 8.250 nan 0.000 0.481 315 P HA 0.025 nan 4.420 nan 0.000 0.271 315 P C 0.485 178.014 177.300 0.381 0.000 1.218 315 P CA -0.114 63.101 63.100 0.191 0.000 0.780 315 P CB 0.455 32.244 31.700 0.149 0.000 0.901 316 T N -1.055 113.662 114.554 0.271 0.000 3.113 316 T HA 0.121 4.471 4.350 0.000 0.000 0.256 316 T C 0.559 175.387 174.700 0.213 0.000 1.131 316 T CA 0.581 62.840 62.100 0.266 0.000 1.074 316 T CB -0.035 68.951 68.868 0.197 0.000 0.944 316 T HN 0.381 nan 8.240 nan 0.000 0.516 317 K N 0.254 120.775 120.400 0.201 0.000 2.546 317 K HA 0.619 4.939 4.320 0.000 0.000 0.264 317 K C -1.962 174.697 176.600 0.098 0.000 0.937 317 K CA -0.785 55.553 56.287 0.085 0.000 0.833 317 K CB 3.198 35.680 32.500 -0.030 0.000 1.378 317 K HN -0.102 nan 8.250 nan 0.000 0.432 318 V N 3.604 123.511 119.914 -0.011 0.000 2.540 318 V HA 0.424 4.545 4.120 0.000 0.000 0.302 318 V C -0.471 175.469 176.094 -0.257 0.000 1.035 318 V CA -0.935 61.343 62.300 -0.036 0.000 0.873 318 V CB 1.621 33.412 31.823 -0.054 0.000 0.992 318 V HN 0.563 nan 8.190 nan 0.000 0.428 319 L N 4.013 125.039 121.223 -0.327 0.000 2.312 319 L HA 0.497 4.837 4.340 0.000 0.000 0.281 319 L C 0.938 177.536 176.870 -0.452 0.000 1.070 319 L CA -0.154 54.351 54.840 -0.558 0.000 0.805 319 L CB 1.713 43.268 42.059 -0.840 0.000 1.174 319 L HN 0.841 nan 8.230 nan 0.000 0.434 320 S N 2.388 117.737 115.700 -0.585 0.000 2.617 320 S HA 0.220 4.690 4.470 0.000 0.000 0.259 320 S C -1.940 172.425 174.600 -0.391 0.000 1.301 320 S CA -1.024 56.639 58.200 -0.896 0.000 0.984 320 S CB 0.569 62.621 63.200 -1.913 0.000 0.954 320 S HN 0.449 nan 8.310 nan 0.000 0.572 321 P HA 0.014 nan 4.420 nan 0.000 0.231 321 P C 0.693 177.991 177.300 -0.003 0.000 1.158 321 P CA 0.759 63.844 63.100 -0.025 0.000 0.763 321 P CB -0.120 31.610 31.700 0.050 0.000 0.805 322 E N -1.495 118.597 120.200 -0.181 0.000 2.204 322 E HA -0.191 4.159 4.350 0.000 0.000 0.195 322 E C 0.942 177.404 176.600 -0.230 0.000 0.990 322 E CA 1.054 57.295 56.400 -0.265 0.000 0.821 322 E CB -0.494 29.017 29.700 -0.316 0.000 0.750 322 E HN 0.445 nan 8.360 nan 0.000 0.477 323 Y N -0.198 120.089 120.300 -0.021 0.000 2.546 323 Y HA 0.214 4.764 4.550 0.000 0.000 0.287 323 Y C 0.629 176.769 175.900 0.400 0.000 1.158 323 Y CA 0.370 58.549 58.100 0.132 0.000 1.307 323 Y CB 0.549 38.930 38.460 -0.132 0.000 1.036 323 Y HN -0.063 nan 8.280 nan 0.000 0.532 324 L N 0.353 121.806 121.223 0.382 0.000 2.752 324 L HA 0.211 4.551 4.340 0.000 0.000 0.257 324 L C -1.646 175.377 176.870 0.255 0.000 0.968 324 L CA -0.302 54.745 54.840 0.345 0.000 0.953 324 L CB 0.797 43.086 42.059 0.384 0.000 1.286 324 L HN 0.135 nan 8.230 nan 0.000 0.443 325 W N 4.041 125.290 121.300 -0.084 0.000 2.992 325 W HA 0.473 5.133 4.660 0.000 0.000 0.342 325 W C -1.637 174.801 176.519 -0.135 0.000 1.176 325 W CA -0.410 56.870 57.345 -0.109 0.000 1.118 325 W CB 2.270 31.641 29.460 -0.147 0.000 1.457 325 W HN 0.388 nan 8.180 nan 0.000 0.573 326 D N 2.550 122.626 120.400 -0.540 0.000 2.402 326 D HA 0.071 4.711 4.640 0.000 0.000 0.252 326 D C 0.497 176.649 176.300 -0.245 0.000 1.294 326 D CA -0.125 53.688 54.000 -0.311 0.000 0.948 326 D CB 1.680 42.285 40.800 -0.325 0.000 1.202 326 D HN 0.515 nan 8.370 nan 0.000 0.561 327 Q N 2.528 122.377 119.800 0.083 0.000 2.167 327 Q HA -0.175 4.165 4.340 0.000 0.000 0.202 327 Q C 1.595 177.662 176.000 0.112 0.000 0.970 327 Q CA 1.269 57.200 55.803 0.214 0.000 0.855 327 Q CB 0.333 29.174 28.738 0.172 0.000 0.911 327 Q HN 0.611 nan 8.270 nan 0.000 0.438 328 Q N -0.227 119.594 119.800 0.035 0.000 2.079 328 Q HA -0.180 4.161 4.340 0.000 0.000 0.200 328 Q C 1.824 177.828 176.000 0.006 0.000 0.974 328 Q CA 1.227 57.046 55.803 0.027 0.000 0.840 328 Q CB 0.041 28.784 28.738 0.008 0.000 0.898 328 Q HN 0.426 nan 8.270 nan 0.000 0.430 329 L N -0.271 120.920 121.223 -0.052 0.000 2.375 329 L HA 0.131 4.471 4.340 0.000 0.000 0.215 329 L C 1.272 178.092 176.870 -0.082 0.000 1.108 329 L CA 1.146 55.941 54.840 -0.076 0.000 0.830 329 L CB 0.392 42.377 42.059 -0.123 0.000 0.959 329 L HN 0.262 nan 8.230 nan 0.000 0.457 330 L N -1.822 119.342 121.223 -0.098 0.000 2.966 330 L HA 0.474 4.814 4.340 0.000 0.000 0.262 330 L C 1.193 178.267 176.870 0.341 0.000 1.165 330 L CA 0.134 54.972 54.840 -0.003 0.000 0.978 330 L CB -0.111 41.675 42.059 -0.456 0.000 1.337 330 L HN 0.276 nan 8.230 nan 0.000 0.563 331 G N 0.869 109.865 108.800 0.325 0.000 2.552 331 G HA2 -0.335 3.625 3.960 0.000 0.000 0.265 331 G HA3 -0.335 3.625 3.960 0.000 0.000 0.265 331 G C -1.075 174.165 174.900 0.566 0.000 1.234 331 G CA 0.180 45.511 45.100 0.386 0.000 0.944 331 G HN 0.206 nan 8.290 nan 0.000 0.568 332 W N 2.512 123.935 121.300 0.205 0.000 2.387 332 W HA 0.590 5.250 4.660 0.000 0.000 0.285 332 W C -2.312 174.211 176.519 0.006 0.000 1.011 332 W CA -2.442 54.930 57.345 0.045 0.000 1.576 332 W CB -0.222 29.241 29.460 0.005 0.000 1.540 332 W HN 0.545 nan 8.180 nan 0.000 0.383 333 P HA 0.220 nan 4.420 nan 0.000 0.269 333 P C 0.840 178.234 177.300 0.156 0.000 1.215 333 P CA 0.344 63.576 63.100 0.220 0.000 0.780 333 P CB 0.991 32.832 31.700 0.235 0.000 0.898 334 A N 2.078 124.942 122.820 0.073 0.000 1.978 334 A HA -0.156 4.164 4.320 0.000 0.000 0.220 334 A C 2.041 179.636 177.584 0.018 0.000 1.170 334 A CA 1.712 53.755 52.037 0.010 0.000 0.636 334 A CB -1.328 17.665 19.000 -0.012 0.000 0.810 334 A HN 0.470 nan 8.150 nan 0.000 0.448 335 V N -0.228 119.705 119.914 0.031 0.000 2.867 335 V HA 0.008 4.128 4.120 0.000 0.000 0.260 335 V C 0.602 176.711 176.094 0.025 0.000 1.099 335 V CA 1.015 63.306 62.300 -0.014 0.000 1.122 335 V CB -0.422 31.406 31.823 0.008 0.000 0.708 335 V HN 0.440 nan 8.190 nan 0.000 0.490 336 L N 0.926 122.175 121.223 0.044 0.000 2.272 336 L HA 0.431 4.771 4.340 0.000 0.000 0.284 336 L C 1.349 178.344 176.870 0.209 0.000 1.045 336 L CA -0.236 54.624 54.840 0.033 0.000 0.842 336 L CB 0.969 42.847 42.059 -0.302 0.000 1.224 336 L HN 0.110 nan 8.230 nan 0.000 0.430 337 R N 1.450 122.042 120.500 0.154 0.000 2.189 337 R HA 0.064 4.404 4.340 0.000 0.000 0.218 337 R C -0.052 176.398 176.300 0.250 0.000 1.074 337 R CA 0.834 57.033 56.100 0.165 0.000 0.991 337 R CB 0.179 30.522 30.300 0.071 0.000 0.883 337 R HN 0.510 nan 8.270 nan 0.000 0.457 338 K N 0.435 120.915 120.400 0.133 0.000 2.502 338 K HA 0.397 4.717 4.320 0.000 0.000 0.257 338 K C -1.246 175.184 176.600 -0.284 0.000 0.938 338 K CA -0.601 55.696 56.287 0.018 0.000 0.819 338 K CB 2.532 35.024 32.500 -0.012 0.000 1.333 338 K HN -0.124 nan 8.250 nan 0.000 0.434 339 L N 3.664 124.597 121.223 -0.483 0.000 2.324 339 L HA 0.432 4.772 4.340 0.000 0.000 0.274 339 L C 0.900 177.571 176.870 -0.332 0.000 1.012 339 L CA -0.447 54.049 54.840 -0.573 0.000 0.859 339 L CB 1.091 42.616 42.059 -0.889 0.000 1.224 339 L HN 0.549 nan 8.230 nan 0.000 0.429 340 R N 2.169 122.518 120.500 -0.251 0.000 2.090 340 R HA 0.153 4.494 4.340 0.000 0.000 0.219 340 R C -0.263 176.054 176.300 0.027 0.000 1.100 340 R CA 0.799 56.807 56.100 -0.152 0.000 0.991 340 R CB 0.393 30.520 30.300 -0.287 0.000 0.893 340 R HN 0.270 nan 8.270 nan 0.000 0.443 341 F N 1.814 121.661 119.950 -0.173 0.000 2.579 341 F HA 0.318 4.846 4.527 0.000 0.000 0.325 341 F C -0.746 174.973 175.800 -0.135 0.000 1.162 341 F CA -0.966 56.884 58.000 -0.250 0.000 0.946 341 F CB 1.651 40.507 39.000 -0.241 0.000 1.211 341 F HN -0.094 nan 8.300 nan 0.000 0.447 342 T N 2.305 116.631 114.554 -0.379 0.000 2.916 342 T HA 0.882 5.232 4.350 0.000 0.000 0.292 342 T C -0.336 174.137 174.700 -0.378 0.000 1.064 342 T CA -0.827 61.099 62.100 -0.288 0.000 1.011 342 T CB 1.566 70.360 68.868 -0.122 0.000 1.152 342 T HN 0.860 nan 8.240 nan 0.000 0.510 343 A N 1.208 123.873 122.820 -0.258 0.000 2.407 343 A HA 0.588 4.908 4.320 0.000 0.000 0.248 343 A C 0.130 177.637 177.584 -0.128 0.000 1.082 343 A CA -0.577 51.327 52.037 -0.222 0.000 0.785 343 A CB -0.037 18.858 19.000 -0.174 0.000 1.020 343 A HN 0.864 nan 8.150 nan 0.000 0.489 344 V N 5.394 125.257 119.914 -0.084 0.000 2.370 344 V HA 0.322 4.442 4.120 0.000 0.000 0.279 344 V C -1.209 174.928 176.094 0.071 0.000 1.029 344 V CA -0.920 61.400 62.300 0.034 0.000 0.870 344 V CB 0.829 32.753 31.823 0.169 0.000 0.984 344 V HN 1.025 nan 8.190 nan 0.000 0.451 345 P HA 0.000 nan 4.420 nan 0.000 0.216 345 P CA 0.000 63.133 63.100 0.054 0.000 0.800 345 P CB 0.000 31.722 31.700 0.036 0.000 0.726